ChemSpider 2D Image | 3-Tolualdehyde | C8H8O

3-Tolualdehyde

  • Molecular FormulaC8H8O
  • Average mass120.148 Da
  • Monoisotopic mass120.057518 Da
  • ChemSpider ID21168826

More details:

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

215-615-1 [EINECS]
3-Methylbenzaldehyd [German] [ACD/IUPAC Name]
3-Methylbenzaldehyde [ACD/IUPAC Name]
3-Méthylbenzaldéhyde [French] [ACD/IUPAC Name]
3-Methylbenzolcarbaldehyd
3-Tolualdehyde
620-23-5 [RN]
Benzaldehyde, 3-methyl- [ACD/Index Name]
m-Tolualdehyde
m-methylbenzaldehyde
More...

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

3068 [DBID]
MFCD00003374 [DBID]
OWH6650C4Y [DBID]
117552_ALDRICH [DBID]
89830_FLUKA [DBID]
89840_FLUKA [DBID]
AI3-02278 [DBID]
AI3-21918 [DBID]
bmse000552 [DBID]
c0242 [DBID]
More...
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      Colorless Liqiud Novochemy [NC-31614]
      colorless liquid Novochemy [NC-31614]

    • Safety:

      20/21/36/37/39 Novochemy [NC-31614]
      22-36/37/38 Alfa Aesar A15313
      23-26-37-60 Alfa Aesar [H35195]
      26-36/37 Alfa Aesar A15313
      36/37/38 Alfa Aesar [H35195]
      36/37/38 Novochemy [NC-31614]
      AIR SENSITIVE Matrix Scientific 003174
      GHS02; GHS07; GHS09 Novochemy [NC-31614]
      H302-H315-H319-H335 Alfa Aesar A15313
      H332; H403 Novochemy [NC-31614]
      Harmful/Irritant/Air Sensitive/Store under Argon SynQuest 2715-1-X4, 62015
      Irritant/Air Sensitive/Store under Argon SynQuest 2715-1-X4
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A15313
      P332+P313; P305+P351+P338 Novochemy [NC-31614]
      R20/21/22,R36/37/38 SynQuest 2715-1-X4, 62015
      R36/37/38 SynQuest 2715-1-X4
      S3/7,S6,S15,S23,S24/25,S26,S36/37/39,S45 SynQuest 2715-1-X4, 62015
      S3/7,S6,S9,S16,S23,S24/25,S26,S36/37/39,S45 SynQuest 2715-1-X4
      Warning Alfa Aesar A15313
      Warning Novochemy [NC-31614]
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A15313
      Xn Novochemy [NC-31614]

    • Chemical Class:

      A tolualdehyde compound with the methyl substituent at the 3-position. ChEBI CHEBI:28476, https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28476
  • Gas Chromatography

    • Retention Index (Kovats):

      1095 (estimated with error: 45) NIST Spectra mainlib_229279, replib_2146, replib_109892
      1060.6 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Packed; Start T: 140 C; CAS no: 620235; 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
      1070.4 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Packed; Start T: 160 C; CAS no: 620235; 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
      1081 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.25 m; Column type: Packed; Start T: 130 C; CAS no: 620235; Active phase: Apiezon L; Substrate: Celite; Data type: Kovats RI; Authors: Wehrli, A.; Kovats, E., Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen, Helv. Chim. Acta, 7, 1959, 2709-2736.) 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: 620235; 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
      1053 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 620235; 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: 620235; 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
      1081 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 620235; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Du, X., Quantitative structure-property relationship study on analysis of retention index of organic compound in gas chromatography, Chemical World (Chinese), 42(8), 2001, 403-406.) 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: 620235; 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
      1040 (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: 620235; 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
      1047 (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: 20 K/min; Start T: 240 C; End T: 320 C; Start time: 1 min; CAS no: 620235; Active phase: VF-5MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kowalski, R., Antimicrobial activity of essential oils and extracts of rosinweed (Silphoum trifoliatum and Silphium integrifolium) plants used by the American Indians, Flav. Fragr. J., 23, 2008, 426-433.) NIST Spectra nist ri
      1630 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 30 0C (5 min) ^ 5 0C/min -> 100 0C (5 min) ^ 1 0C/min -> 130 0C ^ 10 0C/min -> 195 0C (45 min); CAS no: 620235; Active phase: HP-Innowax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Narain, N.; Galvao, M. deS.; Ferreira, D.DaS.; Navarro, D.M.A.F., Flavor biogeneration in Mangaba (Hancornia speciosa Gomes) fruit, BioEng. Campinas, 1(1), 2007, 25-31.) NIST Spectra nist ri
      1632 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 620235; 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
      1643.9 (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: 620235; 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
      1611 (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: 620235; 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
      1623 (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: 620235; 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
      1626 (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: 620235; 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
      1627 (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: 620235; 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
      1628 (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: 620235; 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):

      1059 (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: 4.3 K/min; Start T: 50 C; End T: 285 C; CAS no: 620235; Active phase: HP-5MS; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Vujisic L.; Vuckovic I.; Tesevic V.; Dokovic D.; Ristic M.S.; Janackovic P.; Milosavljevic S., Comparative examination of the essential oils of Anthemis ruthenica and A-arvensis wild-growing in Serbia, Flavour Fragr. J., 21, 2006, 458-461.) NIST Spectra nist ri
      1624 (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: 35 C; End T: 195 C; End time: 90 min; Start time: 5 min; CAS no: 620235; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chung, H.Y.; Yung, I.K.S.; Kim, J.-S., Comparison of volatile components in dried scallops (Chlamys farreri and Patinopecten yessoensis) prepared by boiling and steaming methods, J. Agric. Food Chem., 49, 2001, 192-202., 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: 35 C; End T: 195 C; End time: 90 min; Start time: 5 min; CAS no: 620235; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chung, H.-Y.; Yung, I.K.S.; Ma, W.C.J.; Kim, J.-S., Analysis of volatile components in frozen and dried scallops (Patinopecten yessoensis) by gas chromatography/mass spectrometry, Food Res. Int., 35, 2002, 43-53.) 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: 199.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 43.5±3.0 kJ/mol
Flash Point: 78.3±0.0 °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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