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Search term: 78440676 (Found by CSID)
ChemSpider 2D Image | (2S,3S)-2,3,4-Trihydroxybutyl 2,6-dihydroxy-4-methylbenzoate | C12H16O7

(2S,3S)-2,3,4-Trihydroxybutyl 2,6-dihydroxy-4-methylbenzoate

  • Molecular FormulaC12H16O7
  • Average mass272.251 Da
  • Monoisotopic mass272.089600 Da
  • ChemSpider ID78440676

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,3S)-2,3,4-Trihydroxybutyl 2,6-dihydroxy-4-methylbenzoate [ACD/IUPAC Name]
(2S,3S)-2,3,4-Trihydroxybutyl-2,6-dihydroxy-4-methylbenzoat [German] [ACD/IUPAC Name]
2,6-Dihydroxy-4-méthylbenzoate de (2S,3S)-2,3,4-trihydroxybutyle [French] [ACD/IUPAC Name]
Benzoic acid, 2,6-dihydroxy-4-methyl-, (2S,3S)-2,3,4-trihydroxybutyl ester [ACD/Index Name]
Roccellatol

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

Density: 1.5±0.1 g/cm3
Boiling Point: 584.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.9±3.0 kJ/mol
Flash Point: 226.5±23.6 °C
Index of Refraction: 1.628
Molar Refractivity: 65.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 0.72
ACD/LogD (pH 5.5): 0.80
ACD/BCF (pH 5.5): 2.38
ACD/KOC (pH 5.5): 64.57
ACD/LogD (pH 7.4): 0.53
ACD/BCF (pH 7.4): 1.29
ACD/KOC (pH 7.4): 34.90
Polar Surface Area: 127 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 77.7±3.0 dyne/cm
Molar Volume: 183.3±3.0 cm3

Click to predict properties on the Chemicalize site


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