Mesityl oxide C6H10O structure – Flashcards

Flashcard maker : Josephine Mack

Molecular Formula C6H10O
Average mass 98.143 Da
Density 0.8±0.1 g/cm3
Boiling Point 132.7±9.0 °C at 760 mmHg
Flash Point 30.6±0.0 °C
Molar Refractivity 29.8±0.3 cm3
Polarizability 11.8±0.5 10-24cm3
Surface Tension 23.2±3.0 dyne/cm
Molar Volume 118.1±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -59 °C Alfa Aesar
      -53 °C Jean-Claude Bradley Open Melting Point Dataset 13323
      -59 °C Jean-Claude Bradley Open Melting Point Dataset 20131, 7442
      -59 °C Alfa Aesar A15111
      -53 °C Biosynth Q-201356
      -53 °C LabNetwork LN00195584
      -41.5 °C / -59 mmHg FooDB FDB008178
    • Experimental Boiling Point:

      129-130 °C Alfa Aesar
      266 F (130 °C)
      NIOSH SB4200000
      128-130 °C Food and Agriculture Organization of the United Nations 4-Methylpent-3-en-2-one
      129.8 °C Arkema
      [ARK102]
      129-130 °C Alfa Aesar A15111
      129 °C Biosynth Q-201356
      129 °C LabNetwork LN00195584
      37 °C / 50 mmHg (118.3766 °C / 760 mmHg)
      FooDB FDB008178
    • Experimental Ionization Potent:

      9.08 Ev NIOSH SB4200000
    • Experimental Vapor Pressure:

      9 mmHg NIOSH SB4200000
    • Experimental LogP:

      1.115 Vitas-M STL146350
    • Experimental Flash Point:

      30 °C Alfa Aesar
      87 F (30.5556 °C)
      NIOSH SB4200000
      30 °C Alfa Aesar
      31 °C Biosynth Q-201356
      30 °F (-1.1111 °C)
      Alfa Aesar A15111
      27 °C LabNetwork LN00195584
    • Experimental Freezing Point:

      -52 F (-46.6667 °C)
      NIOSH SB4200000
    • Experimental Gravity:

      0.854 g/mL Arkema
      [ARK102]
      0.858 g/mL Biosynth Q-201356
      0.856 g/mL Alfa Aesar A15111
      31 g/mL Biosynth Q-201356
    • Experimental Refraction Index:

      1.444 Alfa Aesar A15111
      1.442-1.447 Food and Agriculture Organization of the United Nations 4-Methylpent-3-en-2-one
      13 FooDB FDB008178
    • Experimental Solubility:

      3% NIOSH SB4200000
  • Miscellaneous
    • Appearance:

      Colourless oily liquid; unpleasant grassy-green or pungent, acrylic odour Food and Agriculture Organization of the United Nations 4-Methylpent-3-en-2-one
      Oily, colorless to light-yellow liquid with a peppermint- or honey-like odor. NIOSH SB4200000
    • Safety:

      10-20/21/22 Alfa Aesar A15111
      2/25/2013 12:00:00 AM Alfa Aesar A15111
      2-25 Alfa Aesar A15111
      25-Feb Alfa Aesar A15111
      3 Alfa Aesar A15111
      DANGER: FLAMMABLE, causes narcosis, irritation Alfa Aesar A15111
      GHS07 Biosynth Q-201356
      H226-H302-H312-H332 Alfa Aesar A15111
      H302; H312; H332 Biosynth Q-201356
      P210-P261-P280-P303+P361+P353-P403+P235-P501a Alfa Aesar A15111
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-201356
      Warning Alfa Aesar A15111
      Warning Biosynth Q-201356
    • First-Aid:

      Eye: Irrigate immediately Skin: Water flush immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH SB4200000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH SB4200000
    • Symptoms:

      Irritation eyes, skin, mucous membrane; narcosis, coma; in animals: liver, kidney damage; central nervous system effects NIOSH SB4200000
    • Target Organs:

      Eyes, skin, respiratory system, central nervous system, liver, kidneys NIOSH SB4200000
    • Incompatibility:

      Oxidizers, acids NIOSH SB4200000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet (flammable) Change: No recommendation Provide: Quick drench NIOSH SB4200000
    • Exposure Limits:

      NIOSH REL : TWA 10 ppm (40 mg/m 3 ) OSHA PEL ?: TWA 25 ppm (100 mg/m 3 ) NIOSH SB4200000
  • Gas Chromatography
    • Retention Index (Kovats):

      739 (estimated with error: 57) NIST Spectra mainlib_229805, replib_63797, replib_289406, replib_160294
      782 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.28 mm; Column length: 70 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 141797; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Yamaguchi, K.; Shibamoto, T., Volatile constituents of green tea, Gyokuro (Camellia sinensis L. var Yabukita), J. Agric. Food Chem., 29, 1981, 366-370.) NIST Spectra nist ri
      771 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 141797; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      1118 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.28 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 190 C; CAS no: 141797; Active phase: Carbowax 20M; Carrier gas: He; Data type: Kovats RI; Authors: Tressl, R.; Friese, L.; Fendesack, F.; Koppler, H., Studies of the volatile composition of hops during storage, J. Agric. Food Chem., 26(6), 1978, 1426-1430.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      778.4 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 100 C; End T: 260 C; CAS no: 141797; Active phase: RTX-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      783 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 141797; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., New Application of the Retention Index Concept in Gas and High Performance Liquid Chromatography, Fresenius’ J. Anal. Chem., 365, 1999, 305-309, In original 305-309., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 141797; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Influence of the Variations of Dynamics Molecular Parameterts on the Additivity of Chromatigraphic Retention Indices of Products of Organic Reactions Relative to Initial Reagents, Dokl. Akad. Nauk (Rus.), 353(5), 1997, 625-627, In original 625-627.) NIST Spectra nist ri
      780 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 280 C; CAS no: 141797; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Tai, C.-Y.; Ho, C.-T., Influence of glutathione oxidation and pH on thermal formation of Maillard-type volatile compounds, J. Agric. Food Chem., 46(6), 1998, 2260-2265.) NIST Spectra nist ri
      787 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.26 mm; Column length: 54 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 230 C; CAS no: 141797; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Kulikova, S.N., GC-MS Analysis of Products of Reactions of Unsaturated Compounds with Dimethyl Disulfide for Determination of Position of Double Bonds C=C, Vestnik St. Petersburg University. Ser. phys-khim., , 1993, 59-69, In original 59-69.) NIST Spectra nist ri
      798 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (2 min) ^ 5 0C/min -; 80 0C ^ 7 oC/min -; 160 0C ^ 9 0C/min -; 200 0C ^ 20 0C/min -; 280 0C (10 min); CAS no: 141797; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 26(2), 2008, 212-222., Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 40C (4min) =; 2C/min =; 90C =;4C/min =;130C =; 8C/min =;250 C (10min); CAS no: 141797; Active phase: BPX-5; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Machiels, D.; van Ruth, S.M.; Posthumus, M.A.; Istasse, L., Gas chromatography-olfactometry analysis of the volatile compounds of two commercial Irish beef meats, Talanta, 60, 2003, 755-764., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 141797; Active phase: RTX-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Adamova, M.; Orinak, A.; Halas, L., Retention indices as identification tool in pyrolysis-capillary gas chromatography, J. Chromatogr. A, 1087, 2005, 131-141.) NIST Spectra nist ri
      804 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 35 0C ^ 10 0C/min -; 200 0C (20 min) ^ 5 0C/min -; 230 0C (50 min); CAS no: 141797; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Timon, M.L.; Ventanas, J.; Martin, L.; Tejeda, J.F.; Garcia, C., Volatile compounds in supercritical carbon dioxide extracts of Iberian ham, J. Agric. Food Chem., 46(12), 1998, 5143-5150., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 141797; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 26(2), 2008, 212-222.) NIST Spectra nist ri
      782 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (2.8 min) ^ 5.5 0C/min -; 140 0C (1 min) ^ 4.5 oC/min -; 220 0C -; 225 0C (2 min) ^ 3.4 0C/min -; 265 0C (5 min); CAS no: 141797; Active phase: DB-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhu, M.; Li, E.; He, H., Determination of volatile chemical constitutes in tea by simultaneous distillation extraction, vacuum hydrodistillation and thermal desrption, Chromatographia, 68(7/8), 2008, 603-610.) NIST Spectra nist ri
      797 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (2.8 min) ^ 5.5 0C/min -; 140 0C (1 min) ^ 4.5 oC/min -; 220 0C -; 225 0C (2 min) ^ 3.4 0C/min -; 265 0C (5 min); CAS no: 141797; Active phase: DB-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhu, M.; Li, E.; He, H., Determination of volatile chemical constitutes in tea by simultaneous distillation extraction, vacuum hydrodistillation and thermal desrption, Chromatographia, 68(7/8), 2008, 603-610.) NIST Spectra nist ri
      801.1 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 260 C; End time: 28 min; Start time: 2 min; CAS no: 141797; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Leffingwell, J.C.; Alford, E.D., Volatile constituents of Perique tobacco, Electron. J. Environ. Agric. Food Chem., 4(2), 2005, 899-915.) NIST Spectra nist ri
      802 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 35C (3min)=;10C/min =;50C=; 4C/min =;200C =; 50C/min =;250C (10min); CAS no: 141797; Active phase: RTX-5 MS; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Machiels, D.; Istasse, L., Evaluation of two commercial solid-phase microextraction fibres for the analysis of target aroma compounds in cooked beef meat, Talanta, 61, 2003, 529-537.) NIST Spectra nist ri
      804.6 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (1 min) ^ 5 0C/min -; 100 0C ^ 10 0C/min -; 200 0C ^ 25 0C/min -; 275 0C (3 min); CAS no: 141797; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 0.30 um; Data type: Normal alkane RI; Authors: Fravel, D.R.; Connick, W.J., Jr.; Grimm, C.C.; Lloyd, S.W., Volatile compounds emitted by sclerotia of Sclerotinia minor, Sclerotinia sclerotiorum, and Sclerotium rolfsii, J. Agric. Food Chem., 50, 2002, 3761-3764.) NIST Spectra nist ri
      792 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 10 ft; Column type: Packed; Start T: 150 C; CAS no: 141797; Active phase: DC-400; Carrier gas: Helium; Substrate: Gas-Pak (60-80 mesh); Data type: Normal alkane RI; Authors: Anderson, D.G., USe of Kovats retention indices and response factors for the qualitative and quantitative analysis of coating solvents, J. Paint Technol., 40(527), 1968, 549-557., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 141797; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tellez, M.R.; Khan, I.A.; Kobaisy, M.; Schrader, K.K.; Dayan, F.E.; Osbrink, W., Composition of the essential oil of Lepidium meyenii (Walp.), Phytochemistry, 61, 2002, 149-155.) NIST Spectra nist ri
      800 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 141797; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tellez, M.R.; Canel, C.; Rimando, A.M.; Duke, S.O., Differential accumulation of isoprenoids in glanded and glandless Artemisia annua L, Phytochemistry, 52, 1999, 1035-1040.) NIST Spectra nist ri
      1111 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 33 0C (1 min) ^ 2 0C/min -; 130 0C ^ 10 0C/min -; 220 0C; CAS no: 141797; Active phase: CP-Wax 52 CB; Carrier gas: Helium; Phase thickness: 0.29 um; Data type: Normal alkane RI; Authors: Kaack, K.; Christensen, L.P., Effect of packing materials and storage time on volatile compounds in tea processes from flowers of black elder (Sambucus nigra L.), Eur. Food Res. Technol., 227, 2008, 1259-1273.) NIST Spectra nist ri
      1127 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: .25 mm; Column length: 30 m; Column type: Capillary; Description: 30C(5min) =; 7C/min =;100C(5min) =;1C/min =;130C =;10C/min =;195C(45min); CAS no: 141797; Active phase: HP-Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Narain, N.; Galvao, M.S.; Madruga, M.S., Volatile compounds captured through purge and trap technique in caja-umbu (Spondias sp.) fruits during maturation, Food Chem., 102, 2007, 726-731., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 180 C; Start time: 2 min; CAS no: 141797; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Takeoka, G.R.; Flath, R.A.; Guntert, M.; Jennings, W., Nectarine volatiles: vacuum steam distillation versus headspace sampling, J. Agric. Food Chem., 36, 1988, 553-560.) NIST Spectra nist ri
      1128 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: .25 mm; Column length: 30 m; Column type: Capillary; Description: 30C(5min) =; 7C/min =;100C(5min) =;1C/min =;130C =;10C/min =;195C(45min); CAS no: 141797; Active phase: HP-Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Narain, N.; Galvao, M.S.; Madruga, M.S., Volatile compounds captured through purge and trap technique in caja-umbu (Spondias sp.) fruits during maturation, Food Chem., 102, 2007, 726-731.) NIST Spectra nist ri
      1152 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 180 C; End time: 20 min; Start time: 5 min; CAS no: 141797; Active phase: RTX-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Galindo-Cuspinera, V.; Lubran, M.B.; Rankin, S.A., Comparison of volatile compounds in water- and oil-soluble annatto (Bixa orellana L.) extracts, J. Agric. Food Chem., 50, 2002, 2010-2015.) NIST Spectra nist ri
      1129 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 220 C; CAS no: 141797; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Werkhoff, P.; Guntert, M.; Krammer, G.; Sommer, H.; Kaulen, J., Vacuum headspace method in aroma research: flavor chemistry of yellow passion fruits, J. Agric. Food Chem., 46, 1998, 1076-1093.) NIST Spectra nist ri
      1125 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60 0C (10 min) ^ 2 0C/min -; 80 0C ^ 3 0C/min -; 100 0C ^ 4 0C/min -; 220 0C (30 min); CAS no: 141797; Active phase: Supelcowax 10; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Castioni, P.; Kapetanidis, I., Volatile constituents from Brunfelsia grandiflora ssp. grandiflora: qualitative analysis by GC-MS, Scientia Pharmaceutica, 64, 1996, 83-91.) NIST Spectra nist ri
      1137 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; CAS no: 141797; Active phase: Supelcowax 10; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Castioni, P.; Kapetanidis, I., Volatile constituents from Brunfelsia grandiflora ssp. grandiflora: qualitative analysis by GC-MS, Scientia Pharmaceutica, 64, 1996, 83-91.) NIST Spectra nist ri
      1113 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 210 C; End time: 25 min; Start time: 1 min; CAS no: 141797; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Pollak, F.C.; Berger, R.G., Geosmin and Related Volatiles in Bioreactor-Cultured Streptomyces citreus CBS 109.60, Appl. Environ. Microbiol., 62(4), 1996, 1295-1299.) NIST Spectra nist ri
      1110 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 180 C; Start time: 4 min; CAS no: 141797; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Kawakami, M.; Kobayashi, A., Volatitle constituents of greem mate and roasted mate, J. Agric. Food Chem., 39(7), 1991, 1275-1279., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 180 C; Start time: 4 min; CAS no: 141797; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Kawakami, M.; Ganguly, S.N.; Banerjee, J.; Kobayashi, A., Aroma composition of oolong tea and black tea by brewed extraction method and characterizing compounds of Darjeeling tea aroma, J. Agric. Food Chem., 43, 1995, 200-207.) NIST Spectra nist ri
    • Retention Index (Linear):

      778 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 220 C; End time: 30 min; CAS no: 141797; Active phase: HP-1; Phase thickness: 1.5 um; Data type: Linear RI; Authors: Zhang, Y.; Dorjpalam, B.; Ho, C.-T., Contribution of peptides to volatile formation in the Maillard reaction of casein hydrolysate with glucose, J. Agric. Food Chem., 40, 1992, 2467-2471.) NIST Spectra nist ri
      1118 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 35 C; End T: 220 C; End time: 10 min; Start time: 5 min; CAS no: 141797; Active phase: ZB-Wax; Carrier gas: He; Phase thickness: 0.15 um; Data type: Linear RI; Authors: Ledauphin, J.; Saint-Clair, J.-F.; Lablanquie, O.; Guichard, H.; Founier, N.; Guichard, E.; Barillier, D., Identification of trace volatile compounds in freshly distilled calvados and cognac using preparative separations coupled with gas chromatography-mass spectrometry, J. Agric. Food Chem., 52, 2004, 5124-5134.) NIST Spectra nist ri
      1125 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 20C(30s) =;fast=;60C =;4C/min =; 220C (20min); CAS no: 141797; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cantergiani, E.; Brevard, H.; Krebs, Y.; Feria-Morales, A.; Amado, R.; Yeretzian, C., Characterisation of the aroma of green Mexican coffee and identification of mouldy/earthy defect, Eur. Food Res. Technol., 212, 2001, 648-657.) NIST Spectra nist ri
      1159 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 230 C; End time: 15 min; Start time: 3 min; CAS no: 141797; Active phase: FFAP; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Stephan, A.; Steinhart, H., Identification of character impact odorants of different soybean lecithins, J. Agric. Food Chem., 47, 1999, 2854-2859.) NIST Spectra nist ri
      1131 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; CAS no: 141797; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Shigematsu, H.; Shiratsuchi, H.; Osajima, Y., Comparison of the odor concentrates by SDE and adsorptive column method from green tea infusion, J. Agric. Food Chem., 43, 1995, 1616-1620.) NIST Spectra nist ri
      1136 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 200 C; Start time: 5 min; CAS no: 141797; Active phase: CP-WAX 57CB; Data type: Linear RI; Authors: Salter L.J.; Mottram D.S.; Whitfield, Volatile compounds produces in Maillard reactions involving glycine, ribose and phospholid, J. Sci. Food Agric., 46, 1988, 227-242.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 132.7±9.0 °C at 760 mmHg
Vapour Pressure: 8.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 37.0±3.0 kJ/mol
Flash Point: 30.6±0.0 °C
Index of Refraction: 1.418
Molar Refractivity: 29.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP:
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