Thujic Acid

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Properties Simple | Detailed

Formula C10H12O2
IUPAC Name 5,5-dimethylcyclohepta-1,3,6-triene-1-carboxylic acid
Molecular Mass 164.201 g·mol−1
Heat of Formation -259.9 ± 16.7 kJ·mol−1
Dipole Moment 2.95 ± 1.08 D
Volume 208.82 Å 3
Surface Area 196.16 Å 2
HOMO Energy -9.37 ± 0.55 eV
LUMO Energy 2.30 ± eV
Point Group Symmetry C1
Synonyms
  • 1,3,6-cycloheptatriene-1-carboxylic acid, 5,5-dimethyl-
  • 1,3,6-cycloheptatriene-1-carboxylic acid, 5,5-dimethyl- (8ci)(9ci)
  • 5,5-dimethyl-1,3,6-cycloheptatriene-1-carboxylic acid
  • 5,5-dimethyl-1-cyclohepta-1,3,6-trienecarboxylic acid
CAS Number(s)
  • 499-89-8
InChIKey JHHXPQAUADQJBQ-UHFFFAOYSA-N
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