ChemSpider 2D Image | Isobutyl 3-(methylthio)butyrate | C9H18O2S

Isobutyl 3-(methylthio)butyrate

  • Molecular FormulaC9H18O2S
  • Average mass190.303 Da
  • Monoisotopic mass190.102753 Da
  • ChemSpider ID21105925

More details:






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

(±)-ISOBUTYL 3-METHYLTHIOBUTYRATE
127931-21-9 [RN]
1Y1&1OV1Y1&S1 [WLN]
2-Methylpropyl 3-(methylthio)butanoate
3-(Méthylsulfanyl)butanoate d'isobutyle [French] [ACD/IUPAC Name]
Butanoic acid, 3-(methylthio)-, 2-methylpropyl ester [ACD/Index Name]
Isobutyl 3-(methylsulfanyl)butanoate [ACD/IUPAC Name]
Isobutyl 3-(methylthio)butyrate
ISOBUTYL 3-METHYLTHIOBUTYRATE, (±)-
Isobutyl-3-(methylsulfanyl)butanoat [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3JQI3X5245 [DBID]
UNII:3JQI3X5245 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 246.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.4±3.0 kJ/mol
Flash Point: 100.0±10.6 °C
Index of Refraction: 1.459
Molar Refractivity: 53.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.80
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 113.18
ACD/KOC (pH 5.5): 1027.32
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 113.18
ACD/KOC (pH 7.4): 1027.32
Polar Surface Area: 52 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 30.9±3.0 dyne/cm
Molar Volume: 195.3±3.0 cm3

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