Methyl benzenepropanoate C10H12O2 structure

C10H12O2 structure
Molecular Formula C10H12O2
Average mass 164.201 Da
Density 1.0±0.1 g/cm3
Boiling Point 238.5±0.0 °C at 760 mmHg
Flash Point 100.0±0.0 °C
Molar Refractivity 46.8±0.3 cm3
Polarizability 18.6±0.5 10-24cm3
Surface Tension 35.8±3.0 dyne/cm
Molar Volume 158.7±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless Liqiud Novochemy
      [NC-30305]
      Colorless liquid Novochemy
      [NC-30305]
      Colourless liquid, powerful, fruity-winey floral sweet odour Food and Agriculture Organization of the United Nations Methyl 3-phenylpropionate
    • Safety:

      20/21/36/37/39 Novochemy
      [NC-30305]
      36/37/38 Novochemy
      [NC-30305]
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar L05310
      GHS02; GHS07; GHS09 Novochemy
      [NC-30305]
      H332; H403 Novochemy
      [NC-30305]
      IRRITANT Matrix Scientific 074836
      Irritant SynQuest 2723-1-38
      P332+P313; P305+P351+P338 Novochemy
      [NC-30305]
      Warning Novochemy
      [NC-30305]
      Xn Novochemy
      [NC-30305]
  • Gas Chromatography
    • Retention Index (Kovats):

      1259 (estimated with error: 47) NIST Spectra mainlib_6073, replib_43651, replib_68765, replib_186733
      1280 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 250 C; Start time: 5 min; CAS no: 103253; Active phase: DB-5; Data type: Kovats RI; Authors: Tzakou, O.; Harvala, C.; Galati, E.M.; Sanogo, R., Essential oil composition of Nepeta argolica Borey et Chaub. subsp. argolica, Flavour Fragr. J., 15, 2000, 115-118.) NIST Spectra nist ri
    • Retention Index (Lee):

      217.51 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 103253; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1246 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 250 C; Start time: 60 min; CAS no: 103253; Active phase: HP-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fernandez, X.; Lizzani-Cuvelier, L.; Loiseau, A.-M.; Perichet, C.; Delbecque, C.; Arnaudo, J.-F., Chemical composition of the essential oils from Turkish and Honduras Styrax, Flavour Fragr. J., 20, 2005, 70-73.) NIST Spectra nist ri
      1245 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 220 C; End time: 30 min; Start time: 3 min; CAS no: 103253; Active phase: SPB-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Wong, K.C.; Lee, B.C.; Lam, N.F.; Ibrahim, P., Essential oils of the rhizomes of Alpinia conchigera Griff. and Alpinia latilabris Ridl., Flavour Fragr. J., 20, 2005, 431-433., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 25 m; Column type: Capillary; CAS no: 103253; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.39 um; Data type: Normal alkane RI; Authors: Weyerstahl, P.; Marschall, H.; Weirauch, M.; Thefeld, K.; Surburg, H., Constituents of commercial Labdanum oil, Flavour Fragr. J., 13, 1998, 295-318.) NIST Spectra nist ri
      1258 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 103253; 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
      1249 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; CAS no: 103253; Active phase: CP Sil 5 CB; Carrier gas: N2; Phase thickness: 0.39 um; Data type: Normal alkane RI; Authors: Weyerstahl, P.; Marschall, H.; Thefeld, K.; Rustaiyan, A., Constituents of the essential oil of Tanacetum (syn. Chrysanthemum) fruticulosum Ledeb. from Iran, Flavour Fragr. J., 14, 1999, 112-120.) NIST Spectra nist ri
      1253 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 25 m; Column type: Capillary; CAS no: 103253; Active phase: CP Sil 5 CB; Carrier gas: He; Data type: Normal alkane RI; Authors: Weyerstahl, P.; Marschall, H.; Weirauch, M.; Thefeld, K.; Surburg, H., Constituents of commercial Labdanum oil, Flavour Fragr. J., 13, 1998, 295-318.) NIST Spectra nist ri
      1240 (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: 70 C; End T: 300 C; Start time: 5 min; CAS no: 103253; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Guy, I.; Vernin, G., Minor compounds from Cistus ladaniferus L. essential oil from esterel. 2. Acids and phenols, J. Essent. Oil Res., 8, 1996, 455-462.) NIST Spectra nist ri
      1242 (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: 70 C; End T: 300 C; Start time: 5 min; CAS no: 103253; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Guy, I.; Vernin, G., Minor compounds from Cistus ladaniferus L. essential oil from esterel. 2. Acids and phenols, J. Essent. Oil Res., 8, 1996, 455-462.) NIST Spectra nist ri
      1248.1 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C (6min) => 2.5C/min => 150C => 90C/min => 250C; CAS no: 103253; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jordan, M.J.; Shaw, P.E.; Goodner, K.L., Volatile components in aqueous essence and fresh fruit of Cucumis melo cv. Athena (muskmelon) by GC-MS and GC-O, J. Agric. Food Chem., 49, 2001, 5929-5933.) NIST Spectra nist ri
      1842 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 103253; 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
      1866 (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) ^ 10 K/min -> 220 0C (10 min) ^ 1K/min -> 240 0C; CAS no: 103253; Active phase: HP-Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Baser, K.H.C.; Demirci, B.; Tabanca, N.; Ozek, T.; Goren, N., Composition of the essential oils of Tanacetum armenum (DC.) Schultz Bip., T. balsamita L., T. chiliophyllum (Fisch. & Mey.) Schultz Bip. var. chiliophyllum and T. haradjani (Rech. fil.) Grierson and the enantiomeric distribution of camphor and carvone, Flavour Fragr. J., 16, 2001, 195-200.) NIST Spectra nist ri
      1855 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; CAS no: 103253; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Weyerstahl, P.; Marschall, H.; Thefeld, K.; Rustaiyan, A., Constituents of the essential oil of Tanacetum (syn. Chrysanthemum) fruticulosum Ledeb. from Iran, Flavour Fragr. J., 14, 1999, 112-120.) NIST Spectra nist ri
      1853 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column length: 60 m; Column type: Capillary; CAS no: 103253; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Weyerstahl, P.; Marschall, H.; Weirauch, M.; Thefeld, K.; Surburg, H., Constituents of commercial Labdanum oil, Flavour Fragr. J., 13, 1998, 295-318.) NIST Spectra nist ri
    • Retention Index (Linear):

      1278 (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: 75 C; End T: 230 C; Start time: 10 min; CAS no: 103253; Active phase: DB-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: bin Jantan, I.; Yassin, M.S.M.; Chin, C.B.; Chen, L.L.; Sim. N.L., Antifungal activity of the essential oils of nine Zingiberaceae species, Pharm. Biol., 41(5), 2003, 392-397., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 180 C; End time: 1 min; Start time: 10 min; CAS no: 103253; Active phase: SE-30; Carrier gas: N2; Data type: Linear RI; Authors: bin Jantan, I.; Basni, I.; Ahmad, A.S.; Ali, N.A.M.; Ahmad, A.R.; Ibrahim, H., Constituents of the rhizome oils of Boesenbergia pandurata (Roxb.) Schlecht from Malaysia, Indonesia and Thailand, Flavour Fragr. J., 16, 2001, 110-112.) NIST Spectra nist ri
      1248 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 260 C; CAS no: 103253; Active phase: CP Sil 5 CB; Carrier gas: He; Data type: Linear RI; Authors: Weyerstahl, P.; Marschall, H.; Wahlburg, H.-C.; Christiansen, C.; Rustaiyan, A.; Mirdjalili, F., Constituents of the essential oil of Pulicaria gnaphalodes (Vent.) Boiss. from Iran, Flavour Fragr. J., 14, 1999, 121-130.) NIST Spectra nist ri
      1239 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 12 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 240 C; End time: 75 min; Start time: 2 min; CAS no: 103253; Active phase: BP-1; Carrier gas: H2; Data type: Linear RI; Authors: Tan, S.T.; Wilkins, A.L.; Holland, P.T.; McGhie, T.K., Extractives from New Zealand unifloral honeys. 2. Degraded carotenoids and other substances from heather honey, J. Agric. Food Chem., 37, 1989, 1217-1221.) NIST Spectra nist ri
      1295.2 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 103253; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret’yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri
      1293 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(5min) =;3C/min =;210C =;40C/min =;240C (4min); CAS no: 103253; Active phase: BPX-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cardeal, Z.L.; da Silva, M.D.R.G.; Marriott, P.J., Comprehensive two-dimensional gas chromatography/mass spectrometric analysis of pepper volatiles, Rapid Commun. Mass Spectrom., 20, 2006, 2823-2836.) NIST Spectra nist ri
      1277 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 103253; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. ; Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri
      1854 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 200 C; End time: 10 min; Start time: 1 min; CAS no: 103253; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cho, I.H.; Choi, H.-K.; Kim, Y.-S., Difference in the volatile composition of pine-mushrooms (Tricholoma matsutake Sing.) according to their grades, J. Agric. Food Chem., 54, 2006, 4820-4825.) NIST Spectra nist ri
      1857 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 200 C; End time: 10 min; Start time: 1 min; CAS no: 103253; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cho, I.H.; Choi, H.-K.; Kim, Y.-S., Difference in the volatile composition of pine-mushrooms (Tricholoma matsutake Sing.) according to their grades, J. Agric. Food Chem., 54, 2006, 4820-4825.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 238.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 47.5±3.0 kJ/mol
Flash Point: 100.0±0.0 °C
Index of Refraction: 1.502
Molar Refractivity: 46.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.26
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 35.69
ACD/KOC (pH 5.5): 449.66
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 35.69
ACD/KOC (pH 7.4): 449.66
Polar Surface Area: 26 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 35.8±3.0 dyne/cm
Molar Volume: 158.7±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) = 2.57
 Log Kow (Exper. database match) = 2.32
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 234.31 (Adapted Stein & Brown method)
 Melting Pt (deg C): 10.60 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0501 (Mean VP of Antoine & Grain methods)
 BP (exp database): 238.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 683.4
 log Kow used: 2.32 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 266.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.88E-005 atm-m3/mole
 Group Method: 3.46E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.584E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.32 (exp database)
 Log Kaw used: -3.114 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.434
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0263
 Biowin2 (Non-Linear Model) : 0.9992
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9237 (weeks )
 Biowin4 (Primary Survey Model) : 3.7761 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6026
 Biowin6 (MITI Non-Linear Model): 0.7607
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5736
 Ready Biodegradability Prediction: YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 6.39 Pa (0.0479 mm Hg)
 Log Koa (Koawin est ): 5.434
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.7E-007 
 Octanol/air (Koa) model: 6.67E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.7E-005 
 Mackay model : 3.76E-005 
 Octanol/air (Koa) model: 5.33E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.5676 E-12 cm3/molecule-sec
 Half-Life = 1.629 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 19.543 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.73E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 258.4
 Log Koc: 2.412 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 8.515E-002 L/mol-sec
 Kb Half-Life at pH 8: 94.207 days 
 Kb Half-Life at pH 7: 2.579 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.086 (BCF = 12.2)
 log Kow used: 2.32 (expkow database)

 Volatilization from Water:
 Henry LC: 3.46E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 218.1 hours (9.089 days)
 Half-Life from Model Lake : 2487 hours (103.6 days)

 Removal In Wastewater Treatment:
 Total removal: 2.87 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.57 percent
 Total to Air: 0.19 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.65 39.1 1000 
 Water 28 360 1000 
 Soil 69.2 720 1000 
 Sediment 0.148 3.24e+003 0 
 Persistence Time: 451 hr




 

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