ChemSpider 2D Image | S-Prenyl thioisobutyrate | C9H16OS

S-Prenyl thioisobutyrate

  • Molecular FormulaC9H16OS
  • Average mass172.288 Da
  • Monoisotopic mass172.092178 Da
  • ChemSpider ID28475392

More details:






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

1Y1&VS2UY1&1 [WLN]
2-Méthylpropanethioate de S-(3-méthyl-2-butén-1-yle) [French] [ACD/IUPAC Name]
53626-94-1 [RN]
Prenyl thioisobutyrate
Propanethioic acid, 2-methyl-, S-(3-methyl-2-buten-1-yl) ester [ACD/Index Name]
S-(3-Methyl-2-buten-1-yl) 2-methylpropanethioate [ACD/IUPAC Name]
S-(3-Methyl-2-buten-1-yl)-2-methylpropanthioat [German] [ACD/IUPAC Name]
S-Prenyl thioisobutyrate
2-methyl-1-[(3-methylbut-2-en-1-yl)sulfanyl]propan-1-one
PROPANETHIOIC ACID 2-METHYL-,S-(3-METHYL-2-BUTENYL) ESTER
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7HQZ604M8H [DBID]
UNII:7HQZ604M8H [DBID]
UNII-7HQZ604M8H [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 212.0±19.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.8±3.0 kJ/mol
Flash Point: 71.3±15.0 °C
Index of Refraction: 1.479
Molar Refractivity: 51.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 180.12
ACD/KOC (pH 5.5): 1432.66
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 180.12
ACD/KOC (pH 7.4): 1432.66
Polar Surface Area: 42 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 30.2±3.0 dyne/cm
Molar Volume: 182.0±3.0 cm3

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