(-)-α-Thujone

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Properties Simple | Detailed

Formula C10H16O
IUPAC Name (1r,2r,5s)-5-isopropyl-2-methyl-bicyclo[3.1.0]hexan-3-one
Molecular Mass 152.233 g·mol−1
Heat of Formation -199.5 ± 16.7 kJ·mol−1
Dipole Moment 2.96 ± 1.08 D
Volume 215.26 Å 3
Surface Area 197.13 Å 2
HOMO Energy -9.97 ± 0.55 eV
LUMO Energy 3.95 ± eV
Point Group Symmetry C1
Synonyms
  • (−)-alpha-thujone
  • (+-)-isothujone
  • (-)-thujone
  • (1s,4r)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one
  • (1s,4r,5r)-1-isopropyl-4-methyl-3-bicyclo[3.1.0]hexanone
  • (1s,4r,5r)-1-isopropyl-4-methyl-bicyclo[3.1.0]hexan-3-one
  • (1s,4r,5r)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one
  • (1s,4r,5r)-4-methyl-1-propan-2-yl-bicyclo[3.1.0]hexan-3-one
  • (1s,4r,5r)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one
  • .alpha.-thujone
  • .beta.-thujone, (-)-
  • 3-thujanone, (+-)-
  • alpha-thujone
  • bicyclo(3.1.0)hexan-3-one, 4-methyl-1-(1-methylethyl)-, (1-alpha,4-alpha,5-alpha)-(+-)- (9ci)
  • dl-thujone
  • lmpr01020071
  • racemic 3-isothujone
CAS Number(s)
  • 546-80-5
  • 59573-80-7
InChIKey USMNOWBWPHYOEA-MRTMQBJTSA-N
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