(2Z)-3-[(4S,7R,7Ar)-3,7-Dimethyl-2,4,5,6,7,7A-Hexahydro-1H-Inden-4-Yl]-2-Methylacrylic Acid

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Properties Simple | Detailed

Formula C15H22O2
IUPAC Name (z)-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 -442.6 ± 16.7 kJ·mol−1
Dipole Moment 1.93 ± 1.08 D
Volume 313.4 Å 3
Surface Area 268.15 Å 2
HOMO Energy -8.89 ± 0.55 eV
LUMO Energy 0.47 ± eV
Point Group Symmetry C1
Synonyms
  • (z)-3-[(4s,7r,7ar)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1h-inden-4-yl]-2-methyl-acrylic acid
  • (z)-3-[(4s,7r,7ar)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1h-inden-4-yl]-2-methyl-prop-2-enoic acid
  • (z)-3-[(4s,7r,7ar)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1h-inden-4-yl]-2-methylprop-2-enoic acid
  • valerenic acid
CAS Number(s)
  • 3569-10-6
InChIKey FEBNTWHYQKGEIQ-JWRGBUJQSA-N
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