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Substance Name: Isoalantolactone
RN: 470-17-7
UNII: BYH07P620U
InChIKey: CVUANYCQTOGILD-QVHKTLOISA-N

Classification Code

  • Mutation Data

Molecular Formula

  • C15-H20-O2

Molecular Weight

  • 232.321
 
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Names and Synonyms

Name of Substance

  • Isoalantolactone

Synonyms

  • 4-17-00-05031 (Beilstein Handbook Reference)
  • AI3-31148
  • BRN 0013402
  • Isoalantolactone
  • NSC 241036
  • NSC 601353
  • UNII-BYH07P620U

Systematic Names

  • Eudesma-4(14),11(13)-dien-12-oic acid, 8-beta-hydroxy-, gamma-lactone
  • Naphtho(2,3-b)furan-2(3H)-one, decahydro-8a-methyl-3,5-bis(methylene)-, (3aR-(3a alpha,4a alpha,8a beta,9a alpha))-

Registry Numbers

CAS Registry Number

  • 470-17-7

FDA UNII

  • BYH07P620U

System Generated Number

  • 0000470177

Structure Descriptors

InChI

InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h11-13H,1-2,4-8H2,3H3/t11-,12+,13-,15-/m1/s1

InChIKey

CVUANYCQTOGILD-QVHKTLOISA-N

Smiles

C[C@]12CCCC(=C)[C@@H]1C[C@H]3[C@@H](C2)OC(=O)C3=C

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 3.42 (none)   EXP
Water Solubility 35.5 mg/L 25 EST
Vapor Pressure 3.89E-05 mm Hg 25 EST
Henry's Law Constant 1.86E-04 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 8.42E-11 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.