ChemSpider 2D Image | (-)-trans-tetrahydroisohumulone | C21H34O5

(-)-trans-tetrahydroisohumulone

  • Molecular FormulaC21H34O5
  • Average mass366.492 Da
  • Monoisotopic mass366.240631 Da
  • ChemSpider ID32699415

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(-)-trans-tetrahydroisohumulone
(4S,5S)-3,4-Dihydroxy-2-(3-methylbutanoyl)-5-(3-methylbutyl)-4-(4-methylpentanoyl)-2-cyclopenten-1-on [German] [ACD/IUPAC Name]
(4S,5S)-3,4-Dihydroxy-2-(3-methylbutanoyl)-5-(3-methylbutyl)-4-(4-methylpentanoyl)-2-cyclopenten-1-one [ACD/IUPAC Name]
(4S,5S)-3,4-Dihydroxy-2-(3-méthylbutanoyl)-5-(3-méthylbutyl)-4-(4-méthylpentanoyl)-2-cyclopentén-1-one [French] [ACD/IUPAC Name]
2-Cyclopenten-1-one, 3,4-dihydroxy-5-(3-methylbutyl)-2-(3-methyl-1-oxobutyl)-4-(4-methyl-1-oxopentyl)-, (4S,5S)- [ACD/Index Name]
544444-90-8 [RN]
249-253-0 [EINECS]
28815-20-5 [RN]
29788-67-8 [RN]
TETRAHYDROISOHUMULONE
More...

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

DSI7TID49V [DBID]
UNII:DSI7TID49V [DBID]
UNII-528XQW55S0 [DBID]
UNII-DSI7TID49V [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 515.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 90.6±6.0 kJ/mol
Flash Point: 279.6±26.6 °C
Index of Refraction: 1.511
Molar Refractivity: 99.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.17
ACD/LogD (pH 5.5): 1.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.89
ACD/LogD (pH 7.4): 0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 92 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 333.2±3.0 cm3

Click to predict properties on the Chemicalize site


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