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Substance Name: Ambrosin
RN: 509-93-3
UNII: 6XI048644B
InChIKey: IFXGCKRDLITNAU-JHSUYXJUSA-N

Note

  • From Ambrosia maritime.

Molecular Formula

  • C15-H18-O3

Molecular Weight

  • 246.304
 
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Names and Synonyms

Name of Substance

  • Ambrosin

Synonyms

  • Ambrosin
  • CCRIS 4137
  • NSC 85235
  • UNII-6XI048644B

Systematic Names

  • 10alphaH-Ambrosa-2,11(13)-dien-12-oic acid, 6beta-hydroxy-4-oxo-, gamma-lactone (8CI)
  • 3,3a,4,5,6,6a,9a,9b-Octahydro-6,9a-dimethyl-3-methyleneazuleno(4,5b)furan-2,9-dione
  • Ambrosin
  • Azuleno(4,5-b)furan-2,9-dione, 3,3a,4,5,6,6a,9a,9b-octahydro-6,9a-dimethyl-3-methylene-, (3aS-(3aalpha,6beta,6aalpha,9abeta,9balpha))- (9CI)

Registry Numbers

CAS Registry Number

  • 509-93-3

FDA UNII

  • 6XI048644B

System Generated Number

  • 0000509933

Structure Descriptors

InChI

1S/C15H18O3/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(15)16/h6-8,10-11,13H,2,4-5H2,1,3H3/t8-,10-,11-,13+,15-/m0/s1

InChIKey

IFXGCKRDLITNAU-JHSUYXJUSA-N

Smiles

C1=C[C@H]2[C@H](CC[C@@H]3[C@H]([C@@]2(C1=O)C)OC(C3=C)=O)C

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 146 deg C   EXP
log P (octanol-water) 1.03 (none)   EXP
Water Solubility 3270 mg/L 25 EST
Vapor Pressure 3.35E-06 mm Hg 25 EST
Henry's Law Constant 3.78E-08 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 9.26E-11 cm3/molecule-sec 25 EST

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