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Substance Name: Alantolactone
RN: 546-43-0
UNII: M7GSN5Q1M6
InChIKey: PXOYOCNNSUAQNS-AGNJHWRGSA-N

Note

  • Allergenic sesquiterpene lactone; crystalline mixture of alantolactones from group of sesquiterpenes.

Molecular Formula

  • C15-H20-O2

Molecular Weight

  • 232.321
 
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Names and Synonyms

Name of Substance

  • Alantolactone

Synonyms

  • AI3-31147
  • Alant camphor
  • Alantolactone
  • EINECS 208-899-3
  • Elecampane camphor
  • Eupatal
  • Helenine
  • Inula camphor
  • NSC 302289
  • NSC 93131
  • UNII-M7GSN5Q1M6

Systematic Names

  • (3AR-(3aalpha,5beta,8abeta,9aalpha))-3a,5,6,7,8,8a,9,9a-octahydro-5,8a-dimethyl-3-methylenenaphtho(2,3-b)furan-2(3H)-one
  • 4alphaH-Eudesma-5,11(13)-dien-12-oic acid, 8beta-hydroxy-, gamma-lactone (8CI)
  • Naphtho(2,3-b)furan-2(3H)-one, 3a,5,6,7,8,8a,9,9a-octahydro-5,8a-dimethyl-3-methylene-, (3aR-(3a alpha,5beta,8a beta,9a alpha))-

Registry Numbers

CAS Registry Number

  • 546-43-0

FDA UNII

  • M7GSN5Q1M6

System Generated Number

  • 0000546430

Structure Descriptors

InChI

1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h7,9,11,13H,2,4-6,8H2,1,3H3/t9-,11+,13+,15+/m0/s1

InChIKey

PXOYOCNNSUAQNS-AGNJHWRGSA-N

Smiles

C1(C([C@H]2C=C3[C@H](CCC[C@@]3(C[C@@H]2O1)C)C)=C)=O

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 76 deg C   EXP
Boiling Point 275 deg C   EXP
log P (octanol-water) 3.38 (none)   EXP
Water Solubility 38.4 mg/L 25 EST
Vapor Pressure 3.16E-05 mm Hg 25 EST
Henry's Law Constant 2.19E-04 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.18E-10 cm3/molecule-sec 25 EST

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