ChemSpider 2D Image | 2,4,5-Trimethylbenzaldehyde | C10H12O

2,4,5-Trimethylbenzaldehyde

  • Molecular FormulaC10H12O
  • Average mass148.202 Da
  • Monoisotopic mass148.088821 Da
  • ChemSpider ID21170541

More details:

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

2,4,5-Trimethylbenzaldehyd [German] [ACD/IUPAC Name]
2,4,5-Trimethylbenzaldehyde [ACD/IUPAC Name]
2,4,5-Triméthylbenzaldéhyde [French] [ACD/IUPAC Name]
5779-72-6 [RN]
Benzaldehyde, 2,4,5-trimethyl- [ACD/Index Name]
"2,4,5-TRIMETHYLBENZALDEHYDE"
[5779-72-6] [RN]
2,4,5-TriMethyl-Benzaldehyde
Duraldehyde
Duryl aldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00017713 [DBID]
526452_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1322 (estimated with error: 45) NIST Spectra mainlib_237336, replib_4451

    • Retention Index (Normal Alkane):

      1334 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2.5 K/min; Start T: 50 C; End T: 265 C; End time: 30 min; Start time: 1 min; CAS no: 5779726; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Khalighi-Sigaroodi, F.; Hadijiakhoondi, A.; Shahverdi, A.R.; Mozaffarian, V.-A.; Shafiee, A., Chemical composition and antimicrobial activity of the essential oil of Ferulago Bernardii Tomk. and M.Pimen., DARU, 13(3), 2005, 100-104.) NIST Spectra nist ri
      1364 (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: 5 K/min; Start T: 60 C; End T: 250 C; Start time: 30 min; CAS no: 5779726; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.32 um; Data type: Normal alkane RI; Authors: Yassa, N.; Akhani, H., The essential oils composition in two species of the genus Eriocycla Lindl. (Apiaceae) from Iran, 2007., 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: 5 K/min; Start T: 60 C; End T: 250 C; Start time: 30 min; CAS no: 5779726; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.32 um; Data type: Normal alkane RI; Authors: Yassa, N.; Akhani, H., The essential oils composition in two species of the genus Eriocycla Lindl. (Apiaceae) from Iran, 2008.) NIST Spectra nist ri
      1357 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 280 C; Start time: 5 min; CAS no: 5779726; Active phase: HP-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Capetanos, C.; Saroglou, V.; Marin, P.D.; Simic, A.; Skaltsa, H.D., Essential oil snalysis of two endemic Eringium species from Serbia, J. Serb. Chem. Soc., 72(10), 2007, 961-965.) NIST Spectra nist ri
      1901 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 260 C; CAS no: 5779726; Active phase: HP Innowax; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Capetanos, C.; Saroglou, V.; Marin, P.D.; Simic, A.; Skaltsa, H.D., Essential oil snalysis of two endemic Eringium species from Serbia, J. Serb. Chem. Soc., 72(10), 2007, 961-965.) NIST Spectra nist ri
      1896 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 35 C; End T: 220 C; CAS no: 5779726; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pala-Paul, J.; Perez-Alonso, M.; Velasco-Negueruela, A.; Vadare, J.; Villa, A.M.; Sanz, J.; Brophy, J.J., Analysis of the essential oil composition from the different parts of Eryngium glaciale Boiss. from Spain, J. Chromatogr. A, 1094, 2005, 179-182., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 70 C; End T: 220 C; CAS no: 5779726; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pala-Paul, J.; Brophy, J.J.; Perez-Alonso, M.J.; Usano, J.; Soria, S.C., Essential oil composition of the different parts of Eryngium corniculatum Lam. (Apiaceae) from Spain, J. Chromatogr. A, 1175, 2007, 289-293.) NIST Spectra nist ri

    • Retention Index (Linear):

      1376 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C(0.2min)=>3C/min => 186C =>10K/min => 240C(5min); CAS no: 5779726; Active phase: BPX-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Eyres, G.; Dufour, J.-P.; Hallifax, G.; Sotheeswaran, S.; Marriott, P.J., Identification of character-impact odorants in coriander and wild coriander leaves using gas chromatography-olfactometry (GCO) and comprehensive two-dimensional gas chromatography-time-of-flight mass spectrometry (GC*GC-TOFMS), J. Sep. Sci., 28, 2005, 1061-1074.) 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: 244.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.2±3.0 kJ/mol
Flash Point: 106.0±5.0 °C
Index of Refraction: 1.546
Molar Refractivity: 47.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 179.66
ACD/KOC (pH 5.5): 1430.01
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 179.66
ACD/KOC (pH 7.4): 1430.01
Polar Surface Area: 17 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 149.9±3.0 cm3

Click to predict properties on the Chemicalize site


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