ChemSpider 2D Image | 4-Methyl-3-sulfanyl-2-pentanone | C6H12OS

4-Methyl-3-sulfanyl-2-pentanone

  • Molecular FormulaC6H12OS
  • Average mass132.224 Da
  • Monoisotopic mass132.060883 Da
  • ChemSpider ID14429424

More details:






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

2-Pentanone, 3-mercapto-4-methyl- [ACD/Index Name]
4-Methyl-3-sulfanyl-2-pentanon [German] [ACD/IUPAC Name]
4-Methyl-3-sulfanyl-2-pentanone [ACD/IUPAC Name]
4-Méthyl-3-sulfanyl-2-pentanone [French] [ACD/IUPAC Name]
4-methyl-3-sulfanylpentan-2-one
2-Pentanone, 3-mercapto-4-methyl- (7CI,9CI)
3-mercapto-4-methyl-2-pentanone
75832-79-0 [RN]
MFCD18815568
pentan-2-one, 3-mercapto-4-methyl-
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      944 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 75832790; Active phase: DB-5; Data type: Normal alkane RI; Authors: Acree, T.; Arn, H., Flavornet, 2004.) NIST Spectra nist ri
      1368 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 75832790; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Acree, T.; Arn, H., Flavornet, 2004.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 168.0±23.0 °C at 760 mmHg
Vapour Pressure: 1.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.4±3.0 kJ/mol
Flash Point: 55.4±22.6 °C
Index of Refraction: 1.453
Molar Refractivity: 37.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.54
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 11.22
ACD/KOC (pH 5.5): 196.35
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 9.89
ACD/KOC (pH 7.4): 173.07
Polar Surface Area: 56 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 28.6±3.0 dyne/cm
Molar Volume: 139.5±3.0 cm3

Click to predict properties on the Chemicalize site






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