ChemSpider 2D Image | o-Tolualdehyde | C8H8O

o-Tolualdehyde

  • Molecular FormulaC8H8O
  • Average mass120.148 Da
  • Monoisotopic mass120.057518 Da
  • ChemSpider ID21106524

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

208-452-2 [EINECS]
2-Methylbenzaldehyd [German] [ACD/IUPAC Name]
2-Methylbenzaldehyde [ACD/IUPAC Name]
2-Méthylbenzaldéhyde [French] [ACD/IUPAC Name]
529-20-4 [RN]
Benzaldehyde, 2-methyl- [ACD/Index Name]
o-Tolualdehyde
1334-78-7 [RN]
215-615-1 [EINECS]
2-formyltoluene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3068 [DBID]
MFCD00003338 [DBID]
Q7E5H6W6BG [DBID]
117552_ALDRICH [DBID]
89830_FLUKA [DBID]
AI3-21918 [DBID]
bmse000556 [DBID]
c0250 [DBID]
C07214 [DBID]
CCRIS 4735 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1095 (estimated with error: 45) NIST Spectra mainlib_229159, replib_154834, replib_290848
      1065.6 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Packed; Start T: 140 C; CAS no: 529204; 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
      1070.9 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Packed; Start T: 160 C; CAS no: 529204; 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
    • Retention Index (Normal Alkane):

      1056 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 529204; 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
      1054 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 529204; Active phase: OV-1; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 529204; Active phase: OV-101; Data type: Normal alkane RI; Authors: Shibamoto, T., Retention Indices in Essential Oil Analysis, in Capillary Gas Chromatography in Essential Oil Analysis, Sandra, P.; Bicchi, C., ed(s), Hutchig Verlag, Heidelberg, New York, 1987, 259-274., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 529204; 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
      1056.9 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 260 C; Start time: 5 min; CAS no: 529204; Active phase: DB-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
      1085 (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: 2 K/min; Start T: 40 C; End T: 260 C; End time: 60 min; Start time: 5 min; CAS no: 529204; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Yu, T.-H.; Wu, C.-M.; Ho, C.-T., Volatile compounds generated from the thermal interaction of glucose and alliin or deoxyalliin in propylene glycol, Food Chem., 51, 1994, 281-286.) NIST Spectra nist ri
      1034 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 529204; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
      1044 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 529204; Active phase: OV-101; Carrier gas: N2; Data type: Normal alkane RI; Authors: Sugisawa, H.; Yang, R.H.; Kawabata, C.; Tamura, H., Volatile constituents in the peel oil of sudachi (Citrus sudachi), Agric. Biol. Chem., 53(6), 1989, 1721-1723.) NIST Spectra nist ri
      1046 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 529204; Active phase: OV-101; Carrier gas: N2; Data type: Normal alkane RI; Authors: Sugisawa, H.; Yang, R.H.; Kawabata, C.; Tamura, H., Volatile constituents in the peel oil of sudachi (Citrus sudachi), Agric. Biol. Chem., 53(6), 1989, 1721-1723.) NIST Spectra nist ri
      1038 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.5 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 170 C; Start time: 3 min; CAS no: 529204; Active phase: SE-30; Data type: Normal alkane RI; Authors: Heydanek, M.G.; McGorrin, R.J., Gas chromatography-mass spectroscopy identification of volatiles from rancid oat groats, J. Agric. Food Chem., 29, 1981, 1093-1095.) NIST Spectra nist ri
      1040 (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: 2 K/min; Start T: 60 C; End T: 300 C; CAS no: 529204; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ruberto, G.; Biondi, D.; Barbagallo, C.; Meli, R.; Savoca, F., Constituents of stem and flower oils of Helichrysum litoreum Guss., Flavour Fragr. J., 17, 2002, 46-48.) NIST Spectra nist ri
      1632 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 529204; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 529204; 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
      1642.6 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 230 C; Start time: 7 min; CAS no: 529204; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
      1600 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 60 C; End T: 230 C; End time: 10 min; Start time: 5 min; CAS no: 529204; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Steullet, P.; Guerin, P.M., Identification of vertebrate volatiles stimulating olfactory receptors on tarsus I of the tick Amblyomma variegatum fabricus (Ixodidae). I. Receptors within the Haller's organ capsule, J. Comp. Physiol. A, 174, 1994, 27-38.) NIST Spectra nist ri
      1621 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 60 C; End T: 230 C; End time: 10 min; Start time: 5 min; CAS no: 529204; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Steullet, P.; Guerin, P.M., Identification of vertebrate volatiles stimulating olfactory receptors on tarsus I of the tick Amblyomma variegatum fabricus (Ixodidae). I. Receptors within the Haller's organ capsule, J. Comp. Physiol. A, 174, 1994, 27-38.) NIST Spectra nist ri
      1622 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 60 C; End T: 230 C; End time: 10 min; Start time: 5 min; CAS no: 529204; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Steullet, P.; Guerin, P.M., Identification of vertebrate volatiles stimulating olfactory receptors on tarsus I of the tick Amblyomma variegatum fabricus (Ixodidae). I. Receptors within the Haller's organ capsule, J. Comp. Physiol. A, 174, 1994, 27-38.) NIST Spectra nist ri
    • Retention Index (Linear):

      1067 (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: 529204; 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
      1644 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 200 C; CAS no: 529204; Active phase: CP-Wax 52CB; Carrier gas: N2; Data type: Linear RI; Authors: Yu, T.-H.; Wu, C.-M.; Chen, S.-Y., Effects of pH adjustment and heat treatment on the stability and the formation of volatile compounds of garlic, J. Agric. Food Chem., 37(3), 1989, 730-734., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 200 C; CAS no: 529204; Active phase: CP-Wax 52CB; Carrier gas: N2; Data type: Linear RI; Authors: Yu, T.-H.; Wu, C.-M.; Liou, Y.-C., Volatile compounds from garlic, J. Agric. Food Chem., 37(3), 1989, 725-730.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 201.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 43.7±3.0 kJ/mol
Flash Point: 79.5±4.9 °C
Index of Refraction: 1.558
Molar Refractivity: 37.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.10
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 19.28
ACD/KOC (pH 5.5): 289.41
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 19.28
ACD/KOC (pH 7.4): 289.41
Polar Surface Area: 17 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 117.4±3.0 cm3

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