Valerenic Acid

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Properties Simple | Detailed

Formula C15H22O2
IUPAC Name (e)-3-[(4s,7r,7ar)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1h-inden-4-yl]-2-methyl-prop-2-enoic acid
Molecular Mass 234.334 g·mol−1
Heat of Formation -444.4 ± 16.7 kJ·mol−1
Dipole Moment 2.66 ± 1.08 D
Volume 311.45 Å 3
Surface Area 269.68 Å 2
HOMO Energy -9.02 ± 0.55 eV
LUMO Energy -0.01 ± eV
Point Group Symmetry C1
Synonyms
  • (2e)-3-[(4s,7r,7ar)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1h-inden-4-yl]-2-methylacrylic acid
  • (e)-3-[(4s,7r,7ar)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1h-inden-4-yl]-2-methyl-acrylic acid
  • (e)-3-[(4s,7r,7ar)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1h-inden-4-yl]-2-methyl-prop-2-enoic acid
  • (e)-3-[(4s,7r,7ar)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1h-inden-4-yl]-2-methylprop-2-enoic acid
  • 2-propenoic acid, 3-(2,4,5,6,7,7a-hexahydro-3,7-dimethyl-1h-inden-4-yl)-2-methyl-, (4s-(4alpha(e),7beta,7aalpha))-
CAS Number(s)
  • 64130-69-4
InChIKey FEBNTWHYQKGEIQ-SUKRRCERSA-N
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