ChemSpider 2D Image | 5-METHYL-2-(METHYLTHIOMETHYL)-2-HEXENAL | C9H16OS

5-METHYL-2-(METHYLTHIOMETHYL)-2-HEXENAL

  • Molecular FormulaC9H16OS
  • Average mass172.288 Da
  • Monoisotopic mass172.092178 Da
  • ChemSpider ID13607716
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-5-Methyl-2-[(methylsulfanyl)methyl]-2-hexenal [German] [ACD/IUPAC Name]
(2E)-5-Methyl-2-[(methylsulfanyl)methyl]-2-hexenal [ACD/IUPAC Name]
(2E)-5-Méthyl-2-[(méthylsulfanyl)méthyl]-2-hexénal [French] [ACD/IUPAC Name]
2-Hexenal, 5-methyl-2-[(methylthio)methyl]-, (2E)- [ACD/Index Name]
5-METHYL-2-(METHYLTHIOMETHYL)-2-HEXENAL
85407-25-6 [RN]
(E)-5-methyl-2-(methylsulfanylmethyl)hex-2-enal
(E)-5-methyl-2-[(methylthio)methyl]hex-2-enal
5-methyl-2-(methyl thiomethyl)-2-hexenal

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

709DSH95S8 [DBID]
UNII:709DSH95S8 [DBID]
UNII-709DSH95S8 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 265.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.4±3.0 kJ/mol
Flash Point: 118.5±8.3 °C
Index of Refraction: 1.480
Molar Refractivity: 51.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 72.93
ACD/KOC (pH 5.5): 750.02
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 72.93
ACD/KOC (pH 7.4): 750.02
Polar Surface Area: 42 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 31.2±3.0 dyne/cm
Molar Volume: 182.2±3.0 cm3

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