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Substance Name: Thujic acid
RN: 499-89-8
UNII: 8P6RC5945T
InChIKey: JHHXPQAUADQJBQ-UHFFFAOYSA-N

Molecular Formula

  • C10-H12-O2

Molecular Weight

  • 164.203
 
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Names and Synonyms

Name of Substance

  • Thujic acid

Synonyms

  • AI3-28400
  • NSC 36728
  • UNII-8P6RC5945T

Systematic Names

  • 1,3,6-Cycloheptatriene-1-carboxylic acid, 5,5-dimethyl- (8CI)(9CI)
  • 5,5-Dimethyl-1,3,6-cycloheptatriene-1-carboxylic acid

Registry Numbers

CAS Registry Number

  • 499-89-8

FDA UNII

  • 8P6RC5945T

System Generated Number

  • 0000499898

Structure Descriptors

InChI

1S/C10H12O2/c1-10(2)6-3-4-8(5-7-10)9(11)12/h3-7H,1-2H3,(H,11,12)

InChIKey

JHHXPQAUADQJBQ-UHFFFAOYSA-N

Smiles

C=1(C(=O)O)C=CC(C)(C)C=CC1

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 88.5 deg C   EXP

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