2,6-Dimethyl-4-heptanone C9H18O structure

C9H18O structure
Molecular Formula C9H18O
Average mass 142.239 Da
Density 0.8±0.1 g/cm3
Boiling Point 170.3±8.0 °C at 760 mmHg
Flash Point 45.0±0.0 °C
Molar Refractivity 43.7±0.3 cm3
Polarizability 17.3±0.5 10-24cm3
Surface Tension 24.7±3.0 dyne/cm
Molar Volume 175.0±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless liquid with a mild, sweet odor. NIOSH MJ5775000
      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
      colourless, oily liquid with a fruity and sweet or menthol-like odour Food and Agriculture Organization of the United Nations 2,6-Dimethylheptan-4-one
    • Stability:

      Stable. Flammable. Incompatible with strongoxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 5750 mg kg-1, ORL-MUS LD50 1416 mg kg-1, SKN-RBT LD50 16000 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      10/1/1937 12:00:00 AM Alfa Aesar L16015
      10-37 Alfa Aesar L16015
      15-23-24-33-60 Alfa Aesar L16015
      3 Alfa Aesar L16015
      Danger Biosynth W-108711
      GHS02; GHS05; GHS07 Biosynth W-108711
      H226; H318; H335 Biosynth W-108711
      H226-H335 Alfa Aesar L16015
      IRRITANT Alfa Aesar L16015
      Oct-37 Alfa Aesar L16015
      P210-P261-P280-P303+P361+P353-P405-P501a Alfa Aesar L16015
      P261; P280; P305+P351+P338 Biosynth W-108711
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar L16015
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash promptly Breathing: Respiratory support Swallow: Medical attention immediately NIOSH MJ5775000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH MJ5775000
    • Symptoms:

      Irritation eyes, skin, nose, throat; headache, dizziness; dermatitis; liver, kidney damage NIOSH MJ5775000
    • Target Organs:

      Eyes, skin, respiratory system, central nervous system, liver, kidneys NIOSH MJ5775000
    • Incompatibility:

      Strong oxidizers NIOSH MJ5775000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: No recommendation Wash skin: When contaminated Remove: When wet or contaminated Change: No recommendation NIOSH MJ5775000
    • Exposure Limits:

      NIOSH REL : TWA 25 ppm (150 mg/m 3 ) OSHA PEL ?: TWA 50 ppm (290 mg/m 3 ) NIOSH MJ5775000
  • Gas Chromatography
    • Retention Index (Kovats):

      924 (estimated with error: 57) NIST Spectra mainlib_291436, replib_3846
      954.7 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 333 C; CAS no: 108838; Active phase: OV-1; Data type: Kovats RI; Authors: Hu, X.-F.; Lu, C.-H.; Yin, C.-S., Modeling Gas Chromatographic Retention Indices of Oxygen-containing Compounds by Novel Atom-type Topological Indices, Chinese Journal of Chemical Physics, 19(3), 2006, 243-247.) NIST Spectra nist ri
      935 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.25 m; Column type: Packed; Start T: 130 C; CAS no: 108838; Active phase: Apiezon L; Substrate: Celite; Data type: Kovats RI; Authors: Wehrli, A.; Kovats, E., Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen, Helv. Chim. Acta, 7, 1959, 2709-2736.) NIST Spectra nist ri
      943 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.25 m; Column type: Packed; Start T: 190 C; CAS no: 108838; Active phase: Apiezon L; Substrate: Celite; Data type: Kovats RI; Authors: Wehrli, A.; Kovats, E., Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen, Helv. Chim. Acta, 7, 1959, 2709-2736.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      945 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 108838; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Chen, Y.; Feng, C., QSPR study on gas chromatography retention index of some organic pollutants, Comput. Appl. Chem. (China), 24(10), 2007, 1404-1408.) NIST Spectra nist ri
      955 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 108838; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Estrada, E.; Gutierrez, Y., Modeling chromatographic parameters by a novel graph theoretical sub-structural approach, J. Chromatogr. A, 858, 1999, 187-199., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 108838; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Feng, H.; Mu, L.-L., Quantitative structure-retention relationships for alkane and its derivatives based on electrotopological state index and molecular shape index, Chem. Ind. Engineering (Chinese), 24(2), 2007, 161-168.) NIST Spectra nist ri
      983 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 108838; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      960.4 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 260 C; Start time: 5 min; CAS no: 108838; Active phase: DB-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
      958.9 (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: 108838; 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
      956 (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: 6 K/min; Start T: 75 C; End T: 220 C; End time: 0 min; Start time: 0 min; CAS no: 108838; Active phase: OV-101; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Tsibulskaya, I.A., Influence of Relative Amounts of Mixture Components on the Precision of Measurements of Gas Chromatographic Retention Indices, Zh. Anal. Khim. (Rus.), 44(1), 1989, 90-96, In original 90-96.) NIST Spectra nist ri
      999 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 108838; Active phase: OV-1; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) NIST Spectra nist ri
      961 (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: 108838; 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.) NIST Spectra nist ri
      1178 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (4 min) ^ 2.5 0C/min -> 80 0C ^ 5 0C/min -> 110 0C ^ 10 0C/min -> 220 0C (5 min); CAS no: 108838; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Canuti, V.; Conversano, M.; Li Calzi, M.; Heymann, H.; Matthews, M.A.; Ebeler, S.E., Headspace solid-phase microextraction – gas chromatography – mass spectrometry for profiling free volatile compounds in Cabernet Sauvignon grapes and vines, J. Chromatogr. A., 1216, 2009, 3012-3022.) NIST Spectra nist ri
      1207 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 108838; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Canuti, V.; Conversano, M.; Li Calzi, M.; Heymann, H.; Matthews, M.A.; Ebeler, S.E., Headspace solid-phase microextraction – gas chromatography – mass spectrometry for profiling free volatile compounds in Cabernet Sauvignon grapes and vines, J. Chromatogr. A., 1216, 2009, 3012-3022., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 108838; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 108838; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1162 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min) =>2.5C/min =>100C =>2C/min =>180C =>15C/min =>220C; CAS no: 108838; Active phase: BP-20; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pontes, M.; Marques, J.C.; Camara, J.S., Screening of volatile composition from Portuguese multifloral honeys using headspace solid-phase microextraction-gas chromatography-quadrupole mass spectrometry, Talanta, 74, 2007, 91-103.) NIST Spectra nist ri
      1190.6 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 230 C; Start time: 7 min; CAS no: 108838; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
    • Retention Index (Linear):

      962.1 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 35 C; End T: 200 C; End time: 10 min; Start time: 10 min; CAS no: 108838; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Censullo, A.C.; Jones, D.R.; Wills, M.T., Speciation of the volatile organic compounds (VOCs) in solventborne aerosol coatings by solid phase microextraction-gas chromatography, J. Coat. Technol., 75(936), 2003, 47-53.) NIST Spectra nist ri
      951.2 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 325 C; CAS no: 108838; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Sun, G.; Stremple, P., Retention index characterization of flavor, fragrance, and many other compounds on DB-1 and DB-XLB, 2003.) NIST Spectra nist ri
      1189.5 (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: 250 C; End time: 10 min; Start time: 10 min; CAS no: 108838; Active phase: Carbowax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Censullo, A.C.; Jones, D.R.; Wills, M.T., Speciation of the volatile organic compounds (VOCs) in solventborne aerosol coatings by solid phase microextraction-gas chromatography, J. Coat. Technol., 75(936), 2003, 47-53.) 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: 170.3±8.0 °C at 760 mmHg
Vapour Pressure: 1.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.7±3.0 kJ/mol
Flash Point: 45.0±0.0 °C
Index of Refraction: 1.414
Molar Refractivity: 43.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 2.43
ACD/BCF (pH 5.5): 41.63
ACD/KOC (pH 5.5): 502.05
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 41.63
ACD/KOC (pH 7.4): 502.05
Polar Surface Area: 17 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 24.7±3.0 dyne/cm
Molar Volume: 175.0±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 159.16 (Adapted Stein & Brown method)
 Melting Pt (deg C): -41.38 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.15 (Mean VP of Antoine & Grain methods)
 MP (exp database): -41.5 deg C
 BP (exp database): 169.4 deg C
 VP (exp database): 1.65E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 528.8
 log Kow used: 2.56 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 430 mg/L (25 deg C)
 Exper. Ref: RIDDICK,JA ET AL. (1986)
 Water Sol (Exper. database match) = 2640 mg/L (24 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1103.4 mg/L
 Wat Sol (Exper. database match) = 430.00
 Exper. Ref: RIDDICK,JA ET AL. (1986)
 Wat Sol (Exper. database match) = 2640.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.71E-004 atm-m3/mole
 Group Method: 4.55E-004 atm-m3/mole
 Exper Database: 1.17E-04 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.609E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.56 (KowWin est)
 Log Kaw used: -2.320 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 4.880
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6867
 Biowin2 (Non-Linear Model) : 0.6308
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8624 (weeks )
 Biowin4 (Primary Survey Model) : 3.6203 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4058
 Biowin6 (MITI Non-Linear Model): 0.4975
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1538
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 220 Pa (1.65 mm Hg)
 Log Koa (Koawin est ): 4.880
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.36E-008 
 Octanol/air (Koa) model: 1.86E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.93E-007 
 Mackay model : 1.09E-006 
 Octanol/air (Koa) model: 1.49E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 17.5244 E-12 cm3/molecule-sec
 Half-Life = 0.610 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 7.324 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 7.92E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 60.12
 Log Koc: 1.779 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.275 (BCF = 18.83)
 log Kow used: 2.56 (estimated)

 Volatilization from Water:
 Henry LC: 0.000117 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 7.185 hours
 Half-Life from Model Lake : 178.4 hours (7.433 days)

 Removal In Wastewater Treatment:
 Total removal: 8.67 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 3.05 percent
 Total to Air: 5.52 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.37 9.33 1000 
 Water 24.4 360 1000 
 Soil 74 720 1000 
 Sediment 0.188 3.24e+003 0 
 Persistence Time: 387 hr




 

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