ChemSpider 2D Image | purpurester B | C12H12O4

purpurester B

  • Molecular FormulaC12H12O4
  • Average mass220.221 Da
  • Monoisotopic mass220.073563 Da
  • ChemSpider ID26618347

  • Double-bond stereo - Double-bond stereo

More details:

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

(3Z)-5,6-Dihydroxy-7-methyl-3-propyliden-2-benzofuran-1(3H)-on [German] [ACD/IUPAC Name]
(3Z)-5,6-Dihydroxy-7-methyl-3-propylidene-2-benzofuran-1(3H)-one [ACD/IUPAC Name]
(3Z)-5,6-Dihydroxy-7-méthyl-3-propylidène-2-benzofuran-1(3H)-one [French] [ACD/IUPAC Name]
1(3H)-Isobenzofuranone, 5,6-dihydroxy-7-methyl-3-propylidene-, (3Z)- [ACD/Index Name]
1333907-64-4 [RN]
purpurester B
  • Miscellaneous

    • Chemical Class:

      A member of the class of 2-benzofurans that is 2-benzofuran-1(3<element>H</element>)-one substituted by hydroxy groups at positions 5 and 6, a methyl group at position 7 and a propylidene group at pos ition 3. It has been isolated from <ital>Penicillium purpurogenum</ital>. ChEBI CHEBI:69473
      A member of the class of 2-benzofurans that is 2-benzofuran-1(3H)-one substituted by hydroxy groups at positions 5 and 6, a methyl group at position 7 and a propylidene group at pos; ition 3. It has b een isolated from Penicillium purpurogenum. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69473
      A member of the class of 2-benzofurans that is 2-benzofuran-1(3H)-one substituted by hydroxy groups at positions 5 and 6, a methyl group at position 7 and a propylidene group at position 3. It has bee n isolated from Penicillium purpurogenum. ChEBI CHEBI:69473

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

Density: 1.4±0.1 g/cm3
Boiling Point: 459.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.8±3.0 kJ/mol
Flash Point: 184.0±22.2 °C
Index of Refraction: 1.708
Molar Refractivity: 59.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.21
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 52.85
ACD/KOC (pH 5.5): 595.18
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 43.31
ACD/KOC (pH 7.4): 487.70
Polar Surface Area: 67 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 75.5±3.0 dyne/cm
Molar Volume: 152.9±3.0 cm3

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