ChemSpider 2D Image | 2-Methyl-1-benzofuran | C9H8O

2-Methyl-1-benzofuran

  • Molecular FormulaC9H8O
  • Average mass132.159 Da
  • Monoisotopic mass132.057510 Da
  • ChemSpider ID21169897

More details:






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

224-249-1 [EINECS]
2-Methyl-1-benzofuran [ACD/IUPAC Name]
2-Methyl-1-benzofuran [German] [ACD/IUPAC Name]
2-Méthyl-1-benzofurane [French] [ACD/IUPAC Name]
2-Methylbenzofuran
4265-25-2 [RN]
Benzofuran, 2-methyl- [ACD/Index Name]
T56 BOJ C1 [WLN]
[4265-25-2] [RN]
2-Methylbenzo[b]furan
More...

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

2165 [Beilstein] [DBID]
8X3183BZ3X [DBID]
224340_ALDRICH [DBID]
65850_FLUKA [DBID]
AI3-11240 [DBID]
CCRIS 4693 [DBID]
UNII:8X3183BZ3X [DBID]
UNII-8X3183BZ3X [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless Liqiud Novochemy [NC-41401]
    • Safety:

      20/21/36/37/39 Novochemy [NC-41401]
      36/37/38 Novochemy [NC-41401]
      GHS02; GHS07; GHS09 Novochemy [NC-41401]
      H332; H403 Novochemy [NC-41401]
      P332+P313; P305+P351+P338 Novochemy [NC-41401]
      R52/53 Novochemy [NC-41401]
      Warning Novochemy [NC-41401]
  • Gas Chromatography
    • Retention Index (Kovats):

      1107 (estimated with error: 68) NIST Spectra mainlib_233333, replib_25886, replib_2999
    • Retention Index (Lee):

      180 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; End time: 15 min; Start time: 5 min; CAS no: 4265252; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Shao, X.; Wang, G.; Sun, Y.; Zhang, R.; Xie, K.; Liu, H., Determination and Characterization of the Pyrolysis Products of Isoprocarb by GC-MS, J. Chromatogr. Sci., 44, 2006, 141-147.) NIST Spectra nist ri
      184.5 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 4265252; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1107 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (2 min) ^ 5 0C/min -> 80 0C ^ 7 oC/min -> 160 0C ^ 9 0C/min -> 200 0C ^ 20 0C/min -> 280 0C (10 min); CAS no: 4265252; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 26(2), 2008, 212-222.) NIST Spectra nist ri
      1109 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 4265252; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 26(2), 2008, 212-222.) NIST Spectra nist ri
      1168 (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: 4265252; Active phase: SPB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pino, J.A.; Marbot, R.; Rosado, A.; Vazquez, C., Volatile constituents of genipap (Genipa americana L.) fruit from Cuba, Flavour Fragr. J., 20, 2005, 583-586.) NIST Spectra nist ri
      1589 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min) =>2.5C/min =>100C =>2C/min =>180C =>15C/min =>220C; CAS no: 4265252; Active phase: BP-20; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pontes, M.; Marques, J.C.; Camara, J.S., Screening of volatile composition from Portuguese multifloral honeys using headspace solid-phase microextraction-gas chromatography-quadrupole mass spectrometry, Talanta, 74, 2007, 91-103.) NIST Spectra nist ri
    • Retention Index (Linear):

      1131 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 250 C; End time: 10 min; Start time: 5 min; CAS no: 4265252; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Ames, J.M.; Guy, R.C.E.; Kipping, G.J., Effect of pH, temperature, and moisture on the formation of volatile compounds in glycine/glucose model systems, J. Agric. Food Chem., 49, 2001, 4315-4323.) NIST Spectra nist ri
      1109 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 4265252; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri
      1563 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.24 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 210 C; Start time: 5 min; CAS no: 4265252; Active phase: CP-WAX 57CB; Carrier gas: He; Data type: Linear RI; Authors: Baltes, W.; Mevissen, L., Model reactions on roast aroma formation. VI. Volatile reaction products from the reaction of phenylalanine with glucose during cooking and roasting, Z. Lebensm. Unters. Forsch., 187, 1988, 209-214.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 195.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.4±3.0 kJ/mol
Flash Point: 67.8±0.0 °C
Index of Refraction: 1.587
Molar Refractivity: 41.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 88.03
ACD/KOC (pH 5.5): 858.20
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 88.03
ACD/KOC (pH 7.4): 858.20
Polar Surface Area: 13 Å2
Polarizability: 16.3±0.5 10-24cm3
Surface Tension: 37.2±3.0 dyne/cm
Molar Volume: 122.6±3.0 cm3

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