ChemSpider 2D Image | 3,4-Dimethylacetophenone | C10H12O

3,4-Dimethylacetophenone

  • Molecular FormulaC10H12O
  • Average mass148.202 Da
  • Monoisotopic mass148.088821 Da
  • ChemSpider ID21171502

More details:

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

1-(3,4-dimethylphenyl)ethan-1-one
1-(3,4-Dimethylphenyl)ethanon [German] [ACD/IUPAC Name]
1-(3,4-Dimethylphenyl)ethanone [ACD/IUPAC Name]
1-(3,4-Diméthylphényl)éthanone [French] [ACD/IUPAC Name]
222-859-2 [EINECS]
3,4-Dimethylacetophenone
3',4'-Dimethylacetophenone
3637-01-2 [RN]
Ethanone, 1-(3,4-dimethylphenyl)- [ACD/Index Name]
(3,4-Dimethylphenyl)ethanone
More...

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

MFCD00008743 [DBID]
PC1L145T5V [DBID]
02.01.3637 [DBID]
137235_ALDRICH [DBID]
CCRIS 4693 [DBID]
MFCD00003571 [DBID]
UNII:PC1L145T5V [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A12187
  • Gas Chromatography

    • Retention Index (Kovats):

      1255 (estimated with error: 57) NIST Spectra mainlib_114565, replib_156047, replib_229665

    • Retention Index (Normal Alkane):

      1823 (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 K/min; Start T: 60 C; End T: 220 C; Start time: 4 min; CAS no: 3637012; Active phase: DB-Wax; Carrier gas: He; Data type: Normal alkane RI; Authors: Jiang, L.; Kubota, K., Differences in the volatile components and their odor characteristics of green and ripe fruits and dried pericarp of Japanese pepper (Xanthoxylum piperitum DC.), J. Agric. Food Chem., 52, 2004, 4197-4203.) NIST Spectra nist ri

    • Retention Index (Linear):

      1828 (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 K/min; Start T: 50 C; End T: 230 C; End time: 60 min; CAS no: 3637012; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Shiratsuchi, H.; Nakada, Y.; Wu, Y.; Osajima, Y., Identification and sensory characterization of volatile flavor compounds in sesame seed oil, J. Agric. Food Chem., 44, 1996, 3909-3912.) NIST Spectra nist ri
      1836 (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: 50 C; End T: 230 C; CAS no: 3637012; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Wu, Y.; Osajima, Y., Aroma compounds from aqueous solution of Haze (Rhus succedanea) honey determined by adsorptive column chromatography, J. Agric. Food Chem., 44, 1996, 3913-3918.) NIST Spectra nist ri
      1831 (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 K/min; Start T: 50 C; End T: 230 C; CAS no: 3637012; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Shigematsu, H.; Shiratsuchi, H.; Osajima, Y., Comparison of volatile compounds among different grades of green tea and their relations to odor attributes, J. Agric. Food Chem., 43, 1995, 1621-1625., 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 K/min; Start T: 50 C; End T: 230 C; CAS no: 3637012; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Shigematsu, H.; Shiratsuchi, H.; Osajima, Y., Comparison of the odor concentrates by SDE and adsorptive column method from green tea infusion, J. Agric. Food Chem., 43, 1995, 1616-1620.) 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: 246.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.4±3.0 kJ/mol
Flash Point: 102.8±0.0 °C
Index of Refraction: 1.510
Molar Refractivity: 45.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 61.47
ACD/KOC (pH 5.5): 663.64
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 61.47
ACD/KOC (pH 7.4): 663.64
Polar Surface Area: 17 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 32.9±3.0 dyne/cm
Molar Volume: 153.5±3.0 cm3

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