ChemSpider 2D Image | Grapefruit mercaptan | C10H18S

Grapefruit mercaptan

  • Molecular FormulaC10H18S
  • Average mass170.315 Da
  • Monoisotopic mass170.112915 Da
  • ChemSpider ID21163535
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(R)-α,α,4-trimethylcyclohex-3-ene-1-methanethiol
2-[(1R)-4-Methyl-3-cyclohexen-1-yl]-2-propanethiol [ACD/IUPAC Name]
2-[(1R)-4-Méthyl-3-cyclohexén-1-yl]-2-propanethiol [French] [ACD/IUPAC Name]
2-[(1R)-4-Methyl-3-cyclohexen-1-yl]-2-propanthiol [German] [ACD/IUPAC Name]
280-198-5 [EINECS]
3-Cyclohexene-1-methanethiol, α,α,4-trimethyl-, (1R)- [ACD/Index Name]
83150-78-1 [RN]
Grapefruit mercaptan [Wiki]
チオテルピネオール [Japanese]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 229.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.7±3.0 kJ/mol
Flash Point: 90.7±8.9 °C
Index of Refraction: 1.501
Molar Refractivity: 53.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 4.25
ACD/BCF (pH 5.5): 994.60
ACD/KOC (pH 5.5): 4867.62
ACD/LogD (pH 7.4): 4.25
ACD/BCF (pH 7.4): 994.41
ACD/KOC (pH 7.4): 4866.71
Polar Surface Area: 39 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 32.1±3.0 dyne/cm
Molar Volume: 181.5±3.0 cm3

Click to predict properties on the Chemicalize site





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