(3E)-4-[(1S,4S,6R)-1,4-Dihydroxy-2,2,6-Trimethylcyclohexyl]-3-Buten-2-One

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Properties Simple | Detailed

Formula C13H22O3
IUPAC Name (e)-4-[(1s,4s,6r)-1,4-dihydroxy-2,2,6-trimethyl-cyclohexyl]but-3-en-2-one
Molecular Mass 226.312 g·mol−1
Heat of Formation -669.1 ± 16.7 kJ·mol−1
Dipole Moment 2.73 ± 1.08 D
Volume 298.51 Å 3
Surface Area 256.74 Å 2
HOMO Energy -10.08 ± 0.55 eV
LUMO Energy -0.05 ± eV
Point Group Symmetry C1
Synonyms
  • (e)-4-[(1s,4s,6r)-1,4-dihydroxy-2,2,6-trimethyl-cyclohexyl]but-3-en-2-one
  • (e)-4-[(1s,4s,6r)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one
CAS Number(s)
  • 129277-03-8
InChIKey CWLKAPCFJXJCEO-SGEPYOGPSA-N
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