ChemSpider 2D Image | (3S)-3-[(2-Methyl-3-furyl)sulfanyl]-4-heptanone | C12H18O2S

(3S)-3-[(2-Methyl-3-furyl)sulfanyl]-4-heptanone

  • Molecular FormulaC12H18O2S
  • Average mass226.335 Da
  • Monoisotopic mass226.102753 Da
  • ChemSpider ID32786982

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-3-[(2-Methyl-3-furyl)sulfanyl]-4-heptanon [German] [ACD/IUPAC Name]
(3S)-3-[(2-Methyl-3-furyl)sulfanyl]-4-heptanone [ACD/IUPAC Name]
(3S)-3-[(2-Méthyl-3-furyl)sulfanyl]-4-heptanone [French] [ACD/IUPAC Name]
4-Heptanone, 3-[(2-methyl-3-furanyl)thio]-, (3S)- [ACD/Index Name]
262-690-1 [EINECS]
3-((2-Methyl-3-furyl)thio)-4-heptanone
61295-41-8 [RN]
UNII-P0X95DWC8T

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 293.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.3±3.0 kJ/mol
Flash Point: 131.2±25.9 °C
Index of Refraction: 1.511
Molar Refractivity: 64.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 249.05
ACD/KOC (pH 5.5): 1806.63
ACD/LogD (pH 7.4): 3.46
ACD/BCF (pH 7.4): 249.05
ACD/KOC (pH 7.4): 1806.63
Polar Surface Area: 56 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 37.8±5.0 dyne/cm
Molar Volume: 215.0±5.0 cm3

Click to predict properties on the Chemicalize site


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