(2E)-3-[(1R,4S,7R,7Ar)-1-Acetoxy-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 C17H24O4
IUPAC Name (e)-3-[(1r,4s,7r,7ar)-1-acetoxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1h-inden-4-yl]-2-methyl-prop-2-enoic acid
Molecular Mass 292.370 g·mol−1
Heat of Formation -825.4 ± 16.7 kJ·mol−1
Dipole Moment 3.37 ± 1.08 D
Volume 369.5 Å 3
Surface Area 315.93 Å 2
HOMO Energy -9.18 ± 0.55 eV
LUMO Energy -0.05 ± eV
Point Group Symmetry C1
Synonyms
  • (e)-3-[(1r,4s,7r,7ar)-1-acetoxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1h-inden-4-yl]-2-methyl-acrylic acid
  • (e)-3-[(1r,4s,7r,7ar)-1-acetoxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1h-inden-4-yl]-2-methyl-prop-2-enoic acid
  • (e)-3-[(1r,4s,7r,7ar)-1-acetoxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1h-inden-4-yl]-2-methylprop-2-enoic acid
  • (e)-3-[(1r,4s,7r,7ar)-1-acetyloxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1h-inden-4-yl]-2-methyl-prop-2-enoic acid
  • (e)-3-[(1r,4s,7r,7ar)-1-acetyloxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1h-inden-4-yl]-2-methylprop-2-enoic acid
  • acetoxyvalerenic acid
  • acon1_000243
  • megxp0_001456
CAS Number(s)
  • 81397-67-3
InChIKey VBBXZFLAYWAXSK-HYJCDKNOSA-N
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