ChemSpider 2D Image | AS6 | C21H32O4S

AS6

  • Molecular FormulaC21H32O4S
  • Average mass380.541 Da
  • Monoisotopic mass380.202118 Da
  • ChemSpider ID30908680

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2Z,4E)-5-[(1S)-3-(Hexylsulfanyl)-1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl]-3-methyl-2,4-pentadienoic acid [ACD/IUPAC Name]
(2Z,4E)-5-[(1S)-3-(Hexylsulfanyl)-1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl]-3-methyl-2,4-pentadiensäure [German] [ACD/IUPAC Name]
(2z,4e)-5-[(1s)-3-(Hexylsulfanyl)-1-Hydroxy-2,6,6-Trimethyl-4-Oxocyclohex-2-En-1-Yl]-3-Methylpenta-2,4-Dienoic Acid
2,4-Pentadienoic acid, 5-[(1S)-3-(hexylthio)-1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl]-3-methyl-, (2Z,4E)- [ACD/Index Name]
Acide (2Z,4E)-5-[(1S)-3-(hexylsulfanyl)-1-hydroxy-2,6,6-triméthyl-4-oxo-2-cyclohexén-1-yl]-3-méthyl-2,4-pentadiénoïque [French] [ACD/IUPAC Name]
AS6
(2Z,4E)-5-[(1S)-3-(Hexylthio)-1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl]-3-methyl-2,4-pentad
(2Z,4E)-5-[(1S)-3-hexylsulfanyl-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
1609660-14-1 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 568.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 98.0±6.0 kJ/mol
Flash Point: 297.5±30.1 °C
Index of Refraction: 1.550
Molar Refractivity: 107.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.27
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 530.88
ACD/KOC (pH 5.5): 1844.79
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 8.52
ACD/KOC (pH 7.4): 29.60
Polar Surface Area: 100 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 46.7±5.0 dyne/cm
Molar Volume: 337.8±5.0 cm3

Click to predict properties on the Chemicalize site


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