ChemSpider 2D Image | AJ7570000 | C9H10O2

AJ7570000

  • Molecular FormulaC9H10O2
  • Average mass150.174 Da
  • Monoisotopic mass150.068085 Da
  • ChemSpider ID21106001

More details:

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

13031-41-9 [RN]
140-39-6 [RN]
205-413-1 [EINECS]
235-893-8 [EINECS]
4-Methylphenyl acetate [ACD/IUPAC Name]
4-Methylphenyl-acetat [German] [ACD/IUPAC Name]
Acétate de 4-méthylphényle [French] [ACD/IUPAC Name]
Acetic acid, 4-methylphenyl ester [ACD/Index Name]
Acetyl p-cresol
AJ7570000
More...

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

3073 [DBID]
42I5PWW20C [DBID]
EEL1PCP8AM [DBID]
291390_ALDRICH [DBID]
AI3-01266 [DBID]
AI3-20876 [DBID]
BRN 1908125 [DBID]
BRN 2043528 [DBID]
C01963 [DBID]
FEMA No. 3073 [DBID]
More...
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      Clear, colourless liquid, strong floral odour Food and Agriculture Organization of the United Nations p-Tolyl acetate
  • Gas Chromatography

    • Retention Index (Kovats):

      1174 (estimated with error: 47) NIST Spectra mainlib_230873, replib_107580, replib_141142
      1142 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 120 C; CAS no: 140396; Active phase: SE-30; Data type: Kovats RI; Authors: Tudor, E.; Moldovan, D., Temperature Dependence of the Retention Index for Perfumery Compounds on a Se-30 Glass Capillary Column. II. The Hyperbolic Equation, J. Chromatogr., 848, 1999, 215-227.) NIST Spectra nist ri
      1142.4 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.35 mm; Column length: 40 m; Column type: Capillary; Start T: 100 C; CAS no: 140396; Active phase: SE-30; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 779, 1997, 287-297.) NIST Spectra nist ri
      1741 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 150 C; CAS no: 140396; Active phase: Carbowax 20M; Phase thickness: 0.08 um; Data type: Kovats RI; Authors: Tudor, E.; Moldovan, D.; Zarna, N., Temperature dependence of the retention index for perfumery compounds on two carbowax-20M glass capillary columns with different film thickness. 2, Rev. Roum. Chim., 44(7), 1999, 665-675.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1146 (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; End time: 60 min; CAS no: 140396; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Bendimerad, N.; Bendiab, S.A.T., Composition and antibacterial activity of Pseudocytisus integrifolius (Salisb.) essential oil from Algeria, J. Agric. Food Chem., 53, 2005, 2947-2952.) NIST Spectra nist ri
      1150 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 140396; Active phase: OV-101; Data type: Normal alkane RI; Authors: Egolf, L.M.; Jurs, P.C., Quantitative structure-retention and structure-odor intensity relationships for a diverse group of odor-active compounds, Anal. Chem., 65, 1993, 3119-3126., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 140396; 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
      1684 (Program type: Ramp; Column cl... (show more) ass: Standard 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; End time: 60 min; CAS no: 140396; Active phase: Innowax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Bendimerad, N.; Bendiab, S.A.T., Composition and antibacterial activity of Pseudocytisus integrifolius (Salisb.) essential oil from Algeria, J. Agric. Food Chem., 53, 2005, 2947-2952.) NIST Spectra nist ri
      1700 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 80 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 170 C; CAS no: 140396; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Egolf, L.M.; Jurs, P.C., Quantitative structure-retention and structure-odor intensity relationships for a diverse group of odor-active compounds, Anal. Chem., 65, 1993, 3119-3126., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 140396; 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
      1713.7 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.02 in; Column length: 50 ft; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 175 C; CAS no: 140396; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Hruza, D.E., Sr.; van Praag, M.; Heinsohn, H., Jr., Isolation and identification of the components of the tar of hickory wood smoke, J. Agric. Food Chem., 22(1), 1974, 123-126.) NIST Spectra nist ri

    • Retention Index (Linear):

      1142 (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: 10 K/min; Start T: 50 C; End T: 280 C; End time: 10 min; Start time: 3 min; CAS no: 140396; Active phase: ZB-1; Carrier gas: He; Phase thickness: 0.50 um; Data type: Linear RI; Authors: Urbanczyk, A.; Staniewski, J.; Szymanowski, J., Abraham model in gas chromatography of phenol pollutants, Anal. Chim. Acta., 466, 2002, 151-159.) NIST Spectra nist ri
      1146 (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: 3.5 K/min; Start T: 50 C; End T: 250 C; Start time: 5 min; CAS no: 140396; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Stashenko, E.E.; Prada, N.Q.; Martinez, J.R., HRGC/FID/NP and HRGC/MSD study of Colombian Ylang-Ylang (Cananga odorata) oils obtained by different extraction techniques, J. Hi. Res. Chromatogr., 19, 1996, 353-358.) NIST Spectra nist ri
      1135.9 (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: 2 K/min; Start T: 50 C; End T: 300 C; CAS no: 140396; Active phase: DB-1; Data type: Linear RI; Authors: Chang, L.P.; Sheng, L.S.; Yang, M.Z.; An, D.K., Retention index of essential oil in temperature-programmed capillary column gas chromatography, Acta Pharm. Sin., 24(11), 1989, 847-852.) NIST Spectra nist ri
      1136.5 (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: 2 K/min; Start T: 50 C; End T: 300 C; CAS no: 140396; Active phase: DB-1; Data type: Linear RI; Authors: Chang, L.P.; Sheng, L.S.; Yang, M.Z.; An, D.K., Retention index of essential oil in temperature-programmed capillary column gas chromatography, Acta Pharm. Sin., 24(11), 1989, 847-852.) NIST Spectra nist ri
      1151 (Program type: Complex; Column... (show more) class: Standard non-polar; Column length: 3.05 m; Column type: Packed; Description: 40C(5min)=>10C/min =>200C or 250C (60min); CAS no: 140396; Active phase: SE-30; Substrate: Supelcoport; Chromosorb; Data type: Linear RI; Authors: Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 436, 1988, 137-172.) NIST Spectra nist ri
      1166 (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: 4 K/min; Start T: 60 C; End T: 250 C; End time: 20 min; Start time: 2 min; CAS no: 140396; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Mesa, J.; Munoz, Y.; Marti, M.P.; Marbot, R., Volatile components from mango (Mangifera indica L.) cultivars, J. Agric. Food Chem., 53, 2005, 2213-2223.) NIST Spectra nist ri
      1670 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2.5 K/min; Start T: 50 C; End T: 180 C; Start time: 5 min; CAS no: 140396; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Stashenko, E.E.; Prada, N.Q.; Martinez, J.R., HRGC/FID/NP and HRGC/MSD study of Colombian Ylang-Ylang (Cananga odorata) oils obtained by different extraction techniques, J. Hi. Res. Chromatogr., 19, 1996, 353-358.) NIST Spectra nist ri
      1722.3 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 240 C; CAS no: 140396; Active phase: DB-Wax; Data type: Linear RI; Authors: Chang, L.P.; Sheng, L.S.; Yang, M.Z.; An, D.K., Retention index of essential oil in temperature-programmed capillary column gas chromatography, Acta Pharm. Sin., 24(11), 1989, 847-852.) NIST Spectra nist ri
      1722.9 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 240 C; CAS no: 140396; Active phase: DB-Wax; Data type: Linear RI; Authors: Chang, L.P.; Sheng, L.S.; Yang, M.Z.; An, D.K., Retention index of essential oil in temperature-programmed capillary column gas chromatography, Acta Pharm. Sin., 24(11), 1989, 847-852.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 212.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.8±3.0 kJ/mol
Flash Point: 90.0±0.0 °C
Index of Refraction: 1.504
Molar Refractivity: 42.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.02
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 25.47
ACD/KOC (pH 5.5): 353.17
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 25.47
ACD/KOC (pH 7.4): 353.17
Polar Surface Area: 26 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 34.1±3.0 dyne/cm
Molar Volume: 143.3±3.0 cm3

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