ChemSpider 2D Image | 2-Acetyltoluene | C9H10O

2-Acetyltoluene

  • Molecular FormulaC9H10O
  • Average mass134.175 Da
  • Monoisotopic mass134.073166 Da
  • ChemSpider ID21169901

More details:

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

1-(2-Methylphenyl)ethanon [German] [ACD/IUPAC Name]
1-(2-Methylphenyl)ethanone [ACD/IUPAC Name]
1-(2-Méthylphényl)éthanone [French] [ACD/IUPAC Name]
1-Acetyl-2-methylbenzene
1VR B1 [WLN]
2′-Methylacetophenone [ACD/IUPAC Name]
209-408-5 [EINECS]
2-Acetyltoluene
2'-Methylacetophenone
577-16-2 [RN]
More...

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

907005 [Beilstein] [DBID]
MFCD00008734 [DBID]
65460_FLUKA [DBID]
CCRIS 4693 [DBID]
FEMA 4316 [DBID]
M26593_ALDRICH [DBID]
NSC 84233 [DBID]
NSC84233 [DBID]
PubChem Substance ID 24848183 [DBID]
ZINC01736725 [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A11695

    • Chemical Class:

      A member of the class of acetophenones that is acetophenone which is substituted by a methyl group at position 2. ChEBI CHEBI:145958
  • Gas Chromatography

    • Retention Index (Kovats):

      1142 (estimated with error: 57) NIST Spectra mainlib_229154, replib_3166, replib_186567
      1112.4 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Packed; Start T: 120 C; CAS no: 577162; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Righezza, M.; Hassani, A.; Meklati, B.Y.; Chretien, J.R., Quantitative structure-retention relationships (QSRR) of congeneric aromatics series studied on phenyl OV phases in gas chromatography, J. Chromatogr. A, 723, 1996, 77-91.) NIST Spectra nist ri
      1113.1 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Packed; Start T: 130 C; CAS no: 577162; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Righezza, M.; Hassani, A.; Meklati, B.Y.; Chretien, J.R., Quantitative structure-retention relationships (QSRR) of congeneric aromatics series studied on phenyl OV phases in gas chromatography, J. Chromatogr. A, 723, 1996, 77-91.) NIST Spectra nist ri
      1124.7 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Packed; Start T: 140 C; CAS no: 577162; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Righezza, M.; Hassani, A.; Meklati, B.Y.; Chretien, J.R., Quantitative structure-retention relationships (QSRR) of congeneric aromatics series studied on phenyl OV phases in gas chromatography, J. Chromatogr. A, 723, 1996, 77-91.) NIST Spectra nist ri
      1133.7 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Packed; Start T: 160 C; CAS no: 577162; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Hassani, A.; Meklati, B.Y., Gas chromatographic behaviour of monosubstituted benzenes, benzaldehydes and acetophenones on OV polymethylphenyl-silicone stationary phases, Chromatographia, 33(5/6), 1992, 267-271.) NIST Spectra nist ri
      1128.6 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 5 ft; Column type: Packed; Start T: 150 C; CAS no: 577162; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Maeck, M.; Touabet, A.; Badjah Hadj Ahmed, A.Y.; Meklati, B.Y., A numerical interpolation of Kovats indices without dead time correction, Chromatographia, 27(5/6), 1989, 205-208.) NIST Spectra nist ri
      1110 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: -100 C; End T: 200 C; CAS no: 577162; Active phase: BP-1; Carrier gas: He; Data type: Kovats RI; Authors: Bartley, J.P., Volatile flavours of Australian tropical fruits, Biomed. Environ. Mass Spectrom., 16, 1988, 201-205.) NIST Spectra nist ri
      1174.6 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 5 m; Column type: Packed; Start T: 120 C; CAS no: 577162; Active phase: OV-3; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Righezza, M.; Hassani, A.; Meklati, B.Y.; Chretien, J.R., Quantitative structure-retention relationships (QSRR) of congeneric aromatics series studied on phenyl OV phases in gas chromatography, J. Chromatogr. A, 723, 1996, 77-91.) NIST Spectra nist ri
      1177.7 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 5 m; Column type: Packed; Start T: 130 C; CAS no: 577162; Active phase: OV-3; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Righezza, M.; Hassani, A.; Meklati, B.Y.; Chretien, J.R., Quantitative structure-retention relationships (QSRR) of congeneric aromatics series studied on phenyl OV phases in gas chromatography, J. Chromatogr. A, 723, 1996, 77-91.) NIST Spectra nist ri
      1181.2 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 5 m; Column type: Packed; Start T: 140 C; CAS no: 577162; Active phase: OV-3; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Righezza, M.; Hassani, A.; Meklati, B.Y.; Chretien, J.R., Quantitative structure-retention relationships (QSRR) of congeneric aromatics series studied on phenyl OV phases in gas chromatography, J. Chromatogr. A, 723, 1996, 77-91.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1112 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 577162; Active phase: OV-101; Data type: Normal alkane RI; Authors: Ebrahimi, P.; Hadjmohammadi, M.R., Simultaneous modeling of the Kovats retention indices on phenyl OV stationary phases with different polarity using MLR and ANN, QSAR Comb. Sci., , 2006, 836-845.) NIST Spectra nist ri
      1124 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 577162; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666.) NIST Spectra nist ri
      1108 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 30 C; End T: 150 C; Start time: 4 min; CAS no: 577162; Active phase: BP-1; Carrier gas: Nitrogen; Phase thickness: 1.00 um; Data type: Normal alkane RI; Authors: Wilkins, C.K.; Scholl, S., Volatile metabolites of some barley storage molds, Internat. J. Food Microbiol., 8, 1989, 11-17.) NIST Spectra nist ri
      1139 (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: 280 C; End time: 40 min; Start time: 10 min; CAS no: 577162; Active phase: DB-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pino, J.A.; Marbot, R.; Fuentes, V., Characterization of volatiles in Bullock's heart (Annona reticulata L.) fruit cultivars from Cuba, J. Agric. Food Chem., 51, 2003, 3836-3839.) NIST Spectra nist ri
      1172.3 (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: 5 K/min; Start T: 50 C; End T: 280 C; End time: 10 min; Start time: 0.5 min; CAS no: 577162; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Guillen, M.D.; Ibargoitia, M.L., New components with potential antioxidant and organoleptic properties, detected for the first time in liquid smoke flavoring preparations, J. Agric. Food Chem., 46, 1998, 1276-1285.) NIST Spectra nist ri
      1686 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 240 C; Start time: 5 min; CAS no: 577162; Active phase: TC-Wax; Data type: Normal alkane RI; Authors: Shuichi, H.; Masazumi, N.; Hiromu, K.; Kiyoshi, F., Comparison of volatile compounds berween the crude drugs, Onji-tsutsu and Onji-niki, Nippon nogei kagaku kaishi, 70(2), 1996, 151-160.) NIST Spectra nist ri
      1738 (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: 577162; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Kawakami, M.; Kobayashi, A.; Kator, K., Volatile constituents of Rooibos tea (Aspalathus linearis) as affected by extraction process, J. Agric. Food Chem., 41(4), 1993, 633-636.) NIST Spectra nist ri

    • Retention Index (Linear):

      1170 (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: 577162; Active phase: SPB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Vazquez, C., Volatile components of tamarind (Tamarindus indica L.) grown in Cuba, J. Essent. Oil Res., 16, 2004, 318-320.) NIST Spectra nist ri
      1690 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.75 mm; Column length: 150 m; Column type: Capillary; CAS no: 577162; Active phase: Carbowax 20M; Data type: Linear RI; Authors: Whitfield, F.B.; Shea, S.R.; Gillen, K.J.; Shaw, K.J., Volatile components from the roots of Acacia pulchella R.Br. and their effect on Phytophthora cinnamomi rands, Aust. J. Bot., 29, 1981, 195-208.) 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: 214.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.0±3.0 kJ/mol
Flash Point: 75.6±0.0 °C
Index of Refraction: 1.511
Molar Refractivity: 41.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 21.47
ACD/KOC (pH 5.5): 312.58
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 21.47
ACD/KOC (pH 7.4): 312.58
Polar Surface Area: 17 Å2
Polarizability: 16.3±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 137.2±3.0 cm3

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