ChemSpider 2D Image | 2,5-Dimethylbenzaldehyde | C9H10O

2,5-Dimethylbenzaldehyde

  • Molecular FormulaC9H10O
  • Average mass134.175 Da
  • Monoisotopic mass134.073166 Da
  • ChemSpider ID21171509

More details:

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

2,5-Dimethylbenzaldehyd [German] [ACD/IUPAC Name]
2,5-Dimethylbenzaldehyde [ACD/IUPAC Name]
2,5-Diméthylbenzaldéhyde [French] [ACD/IUPAC Name]
227-303-2 [EINECS]
5779-94-2 [RN]
Benzaldehyde, 2,5-dimethyl- [ACD/Index Name]
VHR B1 E1 [WLN]
"2,5-DiMethylbenzaldehyde"
"BENZALDEHYDE, 2,5-DIMETHYL-"
2,5-Dimethyl Benzaldehyde (en)
More...

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

6M224X1615 [DBID]
MFCD00003342 [DBID]
151068_ALDRICH [DBID]
CCRIS 4693 [DBID]
UNII:6M224X1615 [DBID]
UNII-6M224X1615 [DBID]
ZINC02012003 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar L01924
  • Gas Chromatography

    • Retention Index (Kovats):

      1208 (estimated with error: 45) NIST Spectra mainlib_235162, replib_3156
      1154 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.28 mm; Column length: 70 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 5779942; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Yamaguchi, K.; Shibamoto, T., Volatile constituents of green tea, Gyokuro (Camellia sinensis L. var Yabukita), J. Agric. Food Chem., 29, 1981, 366-370.) NIST Spectra nist ri
      1159 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.28 mm; Column length: 70 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 5779942; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Yamaguchi, K.; Shibamoto, T., Volatile constituents of green tea, Gyokuro (Camellia sinensis L. var Yabukita), J. Agric. Food Chem., 29, 1981, 366-370.) NIST Spectra nist ri
      1680 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.28 mm; Column length: 70 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 5779942; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Kovats RI; Authors: Yamaguchi, K.; Shibamoto, T., Volatile constituents of green tea, Gyokuro (Camellia sinensis L. var Yabukita), J. Agric. Food Chem., 29, 1981, 366-370.) NIST Spectra nist ri
      1683 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.28 mm; Column length: 70 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 5779942; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Kovats RI; Authors: Yamaguchi, K.; Shibamoto, T., Volatile constituents of green tea, Gyokuro (Camellia sinensis L. var Yabukita), J. Agric. Food Chem., 29, 1981, 366-370.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1137 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; CAS no: 5779942; Active phase: DB-1; Data type: Normal alkane RI; Authors: Buttery, R.G.; Teranishi, R.; Flath, R.A.; Ling, L.C., Identification of additional tomato paste volatiles, J. Agric. Food Chem., 38(3), 1990, 792-795.) NIST Spectra nist ri

    • Retention Index (Linear):

      1705 (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: 5779942; 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: 217.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.3±3.0 kJ/mol
Flash Point: 87.8±0.0 °C
Index of Refraction: 1.551
Molar Refractivity: 42.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 2.76
ACD/BCF (pH 5.5): 73.32
ACD/KOC (pH 5.5): 752.86
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 73.32
ACD/KOC (pH 7.4): 752.86
Polar Surface Area: 17 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 36.1±3.0 dyne/cm
Molar Volume: 133.6±3.0 cm3

Click to predict properties on the Chemicalize site


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