ChemSpider 2D Image | ethyl anisate | C10H12O3

ethyl anisate

  • Molecular FormulaC10H12O3
  • Average mass180.201 Da
  • Monoisotopic mass180.078644 Da
  • ChemSpider ID21159425

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

202-320-8 [EINECS]
4-10-00-00368 [Beilstein]
4-Méthoxybenzoate d'éthyle [French] [ACD/IUPAC Name]
94-30-4 [RN]
Benzoic acid, 4-methoxy-, ethyl ester [ACD/Index Name]
Benzoic acid, p-methoxy-, ethyl ester
Ethyl 4-methoxybenzoate [ACD/IUPAC Name]
ethyl anisate
Ethyl p-Anisate
ethyl p-methoxy benzoate
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2420 [DBID]
BZ4697000 [DBID]
KJ95H2S7NM [DBID]
UNII-KJ95H2S7NM [DBID]
AI3-00648 [DBID]
BRN 2209700 [DBID]
FEMA 2420 [DBID]
FEMA No. 2420 [DBID]
NSC 4160 [DBID]
NSC4160 [DBID]
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  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A14008
  • Gas Chromatography

    • Retention Index (Kovats):

      1349 (estimated with error: 89) NIST Spectra mainlib_374518, replib_39029, replib_229671, replib_285220, replib_292410
      1430 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 94304; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb A AW; Data type: Kovats RI; Authors: Oszczapowicz, J.; Osek, J.; Ciszkowski, K.; Krawczyk, W.; Ostrowski, M., Retention Indices of Dimethylbenzamidines and Benzylideneamines on a Non-Polar Column, J. Chromatogr., 330, 1985, 79-85.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1426 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 94304; 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
      1424 (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: 1 K/min; Start T: 80 C; End T: 200 C; End time: 20 min; CAS no: 94304; Active phase: OV-101; Carrier gas: N2; Data type: Normal alkane RI; Authors: Menon, A.N.; Chacko, S.; Narayanan, C.S., Free and glycosidically bound volatiles of cardamom (Eletteria cardamomum Maton var. miniscula Burkill), Flavour Fragr. J., 14, 1999, 65-68.) NIST Spectra nist ri
      1410 (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: 4 K/min; Start T: 50 C; End T: 250 C; End time: 5 min; Start time: 0.1 min; CAS no: 94304; Active phase: DB-1; Data type: Normal alkane RI; Authors: Flath, R.A.; Mon, T.R.; Lorenz, G.; Whitten, C.J.; Mackley, J.W., Volatile components of Acacia sp. blossoms, J. Agric. Food Chem., 31, 1983, 1167-1170.) NIST Spectra nist ri
      1414.7 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 5 ft; Column type: Packed; Heat rate: 15 K/min; Start T: 125 C; End T: 275 C; CAS no: 94304; Active phase: SE-30; Carrier gas: He; Substrate: Varaport 30 (100-120 mesh); Data type: Normal alkane RI; Authors: Conacher, H.B.S.; O'Brien, R.C., Preservatives and artificial sweeteners. Gas-liquid chromatographic determination of cyclamic acid, J. Ass. Offic. Anal. Chem, 54(5), 1971, 1135-1137.) NIST Spectra nist ri
      1457 (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: 5 K/min; Start T: 40 C; End T: 220 C; End time: 20 min; Start time: 1 min; CAS no: 94304; Active phase: SPB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ledauphin, J.; Guichard, H.; Saint-Clair, J.-F.; Picoche, B.; Barillier, D., Chemical and sensorial aroma characterization of freshly distilled calvados. 2. Identification of volatile compounds and key odorants, J. Agric. Food Chem., 51, 2003, 433-442.) NIST Spectra nist ri
      2110 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 80 C; End T: 200 C; End time: 20 min; CAS no: 94304; Active phase: Carbowax; Carrier gas: N2; Data type: Normal alkane RI; Authors: Menon, A.N.; Chacko, S.; Narayanan, C.S., Free and glycosidically bound volatiles of cardamom (Eletteria cardamomum Maton var. miniscula Burkill), Flavour Fragr. J., 14, 1999, 65-68., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 94304; 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

    • Retention Index (Linear):

      1468 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; End T: 270 C; CAS no: 94304; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Todua, N.G., Retention Data. NIST Mass Spectrometry Data Center., 2011.) NIST Spectra nist ri
      1452.9 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: .19 mm; Column length: 30 m; Column type: Capillary; Description: 50 C to 120 C at 5 C/min; 120 C to 290 C at 12 C/min; CAS no: 94304; Active phase: 5 % Phenyl methyl siloxane; Data type: Linear RI; Authors: Zaikin, V.G., Personal Communication: Retention indices measured during the period 2001 to 2003, 2003.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 266.6±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.5±3.0 kJ/mol
Flash Point: 106.1±14.4 °C
Index of Refraction: 1.500
Molar Refractivity: 49.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.80
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 54.90
ACD/KOC (pH 5.5): 612.03
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 54.90
ACD/KOC (pH 7.4): 612.03
Polar Surface Area: 36 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 35.1±3.0 dyne/cm
Molar Volume: 167.8±3.0 cm3

Click to predict properties on the Chemicalize site


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