Chemical Properties of Bicyclo[3.1.0]hexan-3-one, 4-methyl-1-(1-methylethyl)-, [1S-(1«alpha»,4«beta»,5«alpha»)]- (CAS 471-15-8)

Bicyclo[3.1.0]hexan-3-one, 4-methyl-1-(1-methylethyl)-, [1S-(1«alpha»,4«beta»,5«alpha»)]-

InChI
InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8?,10-/m1/s1
InChI Key
USMNOWBWPHYOEA-HUWCLSLFSA-N
Formula
C10H16O
SMILES
CC1C(=O)CC2(C(C)C)CC12
Molecular Weight1
152.23
CAS
471-15-8
Other Names
  • «beta»-Thujone
  • Isothujone
  • 3-Thujanone, (1S,4S,5R)-(+)-
  • (+)-Isothujone
  • D-«beta»-Thujone
  • D-Isothujone
  • Thujone, (+)-
  • (+)-Thujone
  • (+)-«beta»-Thujone
  • 1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-one-, (1S,4S,5R)-
  • (E)-Thujone
  • Thujone trans
  • trans-Thujone
  • cis-Thujone (CAS)
  • NSC 67392
  • trans-thujone («beta»-thujone)
  • (d) 1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one (thujone)
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Physical Properties

Property Value Unit Source
ΔfusH° 8.69 kJ/mol Joback Calculated Property
logPoct/wat 2.258 Crippen Calculated Property
McVol 131.610 ml/mol McGowan Calculated Property
Inp [1081.00; 1158.00]   Show Hide
Inp 1114.00 NIST
Inp 1119.00 NIST
Inp 1114.00 NIST
Inp 1114.00 NIST
Inp 1115.00 NIST
Inp 1110.00 NIST
Inp 1115.00 NIST
Inp 1112.00 NIST
Inp 1114.00 NIST
Inp 1114.00 NIST
Inp 1114.00 NIST
Inp 1114.00 NIST
Inp 1114.00 NIST
Inp 1122.00 NIST
Inp 1117.00 NIST
Inp 1127.00 NIST
Inp 1093.00 NIST
Inp 1114.00 NIST
Inp 1115.00 NIST
Inp 1110.00 NIST
Inp 1112.00 NIST
Inp 1115.00 NIST
Inp 1103.00 NIST
Inp 1123.00 NIST
Inp 1114.00 NIST
Inp 1116.00 NIST
Inp 1100.00 NIST
Inp 1101.00 NIST
Inp 1089.00 NIST
Inp 1116.00 NIST
Inp 1116.00 NIST
Inp 1114.00 NIST
Inp 1114.00 NIST
Inp 1114.00 NIST
Inp 1115.00 NIST
Inp 1116.00 NIST
Inp 1111.00 NIST
Inp 1115.00 NIST
Inp 1114.00 NIST
Inp 1115.00 NIST
Inp 1135.00 NIST
Inp 1108.30 NIST
Inp 1092.00 NIST
Inp 1092.00 NIST
Inp 1116.00 NIST
Inp 1121.30 NIST
Inp 1126.00 NIST
Inp 1114.00 NIST
Inp 1114.00 NIST
Inp 1115.00 NIST
Inp 1116.00 NIST
Inp 1114.00 NIST
Inp 1102.00 NIST
Inp 1103.00 NIST
Inp 1103.00 NIST
Inp 1112.00 NIST
Inp 1112.00 NIST
Inp 1112.00 NIST
Inp Outlier 1148.00 NIST
Inp 1089.00 NIST
Inp Outlier 1082.00 NIST
Inp Outlier 1082.00 NIST
Inp 1114.00 NIST
Inp 1121.00 NIST
Inp 1124.00 NIST
Inp 1112.00 NIST
Inp 1102.00 NIST
Inp 1114.00 NIST
Inp 1093.00 NIST
Inp 1103.00 NIST
Inp 1113.00 NIST
Inp 1099.00 NIST
Inp 1119.00 NIST
Inp 1114.00 NIST
Inp 1114.00 NIST
Inp 1089.00 NIST
Inp 1119.00 NIST
Inp 1096.00 NIST
Inp 1114.00 NIST
Inp 1089.00 NIST
Inp 1114.00 NIST
Inp 1114.00 NIST
Inp 1117.00 NIST
Inp 1119.00 NIST
Inp 1097.00 NIST
Inp 1099.00 NIST
Inp 1100.00 NIST
Inp 1114.00 NIST
Inp 1113.00 NIST
Inp 1111.00 NIST
Inp 1108.00 NIST
Inp 1114.00 NIST
Inp 1110.00 NIST
Inp 1118.00 NIST
Inp 1113.00 NIST
Inp 1117.00 NIST
Inp 1100.00 NIST
Inp 1116.00 NIST
Inp 1098.00 NIST
Inp 1114.00 NIST
Inp 1123.00 NIST
Inp 1108.00 NIST
Inp 1115.00 NIST
Inp 1111.00 NIST
Inp 1114.00 NIST
Inp 1114.00 NIST
Inp 1102.00 NIST
Inp 1114.00 NIST
Inp 1115.00 NIST
Inp 1102.00 NIST
Inp 1102.00 NIST
Inp 1103.00 NIST
Inp 1114.00 NIST
Inp 1091.00 NIST
Inp 1094.00 NIST
Inp 1116.00 NIST
Inp 1094.00 NIST
Inp 1114.00 NIST
Inp 1114.00 NIST
Inp 1114.00 NIST
Inp 1086.00 NIST
Inp 1123.00 NIST
Inp 1124.00 NIST
Inp 1100.00 NIST
Inp 1095.00 NIST
Inp Outlier 1081.00 NIST
Inp 1115.00 NIST
Inp 1106.00 NIST
Inp 1117.00 NIST
Inp 1102.00 NIST
Inp 1114.00 NIST
Inp Outlier 1081.00 NIST
Inp Outlier 1081.00 NIST
Inp 1115.00 NIST
Inp 1118.00 NIST
Inp 1112.00 NIST
Inp 1117.00 NIST
Inp 1116.00 NIST
Inp 1124.00 NIST
Inp 1115.00 NIST
Inp Outlier 1158.00 NIST
Inp 1114.00 NIST
Inp 1115.00 NIST
Inp 1114.00 NIST
Inp 1114.00 NIST
Inp 1090.00 NIST
Inp 1086.00 NIST
Inp 1114.00 NIST
Inp 1115.00 NIST
Inp Outlier 1158.00 NIST
Inp 1102.00 NIST
Inp Outlier 1158.00 NIST
Inp 1114.00 NIST
Inp 1106.00 NIST
Inp Outlier 1081.00 NIST
Inp 1100.00 NIST
Inp 1102.00 NIST
Inp 1098.00 NIST
Inp 1096.00 NIST
Inp 1117.00 NIST
Inp 1115.00 NIST
Inp 1123.00 NIST
Inp 1089.00 NIST
Inp 1114.00 NIST
Inp 1092.00 NIST
Inp 1121.30 NIST
Inp 1103.00 NIST
Inp 1124.00 NIST
Inp 1097.00 NIST
Inp 1111.00 NIST
Inp 1113.00 NIST
Inp 1102.00 NIST
Inp 1094.00 NIST
Inp 1095.00 NIST
Ip [1399.00; 1460.00]   Show Hide
Ip 1441.00 NIST
Ip 1451.00 NIST
Ip 1426.00 NIST
Ip 1426.00 NIST
Ip Outlier 1413.00 NIST
Ip 1442.00 NIST
Ip 1442.00 NIST
Ip 1442.00 NIST
Ip 1449.00 NIST
Ip 1446.00 NIST
Ip 1422.00 NIST
Ip 1442.00 NIST
Ip 1450.00 NIST
Ip 1438.00 NIST
Ip 1452.00 NIST
Ip 1448.00 NIST
Ip 1447.00 NIST
Ip Outlier 1409.00 NIST
Ip 1444.00 NIST
Ip 1425.00 NIST
Ip 1451.00 NIST
Ip Outlier 1399.00 NIST
Ip Outlier 1400.00 NIST
Ip 1435.00 NIST
Ip 1436.00 NIST
Ip 1421.00 NIST
Ip 1440.00 NIST
Ip 1441.00 NIST
Ip 1435.00 NIST
Ip 1451.00 NIST
Ip 1451.00 NIST
Ip 1439.00 NIST
Ip 1451.00 NIST
Ip 1451.00 NIST
Ip 1451.00 NIST
Ip 1451.00 NIST
Ip 1451.00 NIST
Ip 1451.00 NIST
Ip 1435.00 NIST
Ip 1451.00 NIST
Ip 1451.00 NIST
Ip 1451.00 NIST
Ip 1451.00 NIST
Ip 1451.00 NIST
Ip 1451.00 NIST
Ip 1457.00 NIST
Ip 1451.00 NIST
Ip 1451.00 NIST
Ip 1451.00 NIST
Ip 1451.00 NIST
Ip 1460.00 NIST
Ip 1442.00 NIST
Ip 1451.00 NIST
Tboil 442.00 K Relay (1.0) Calculated Property

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Temperature Dependent Properties

Property Value Unit Temperature (K) Source
ΔvapH 51.80 kJ/mol 392.50 NIST

Correlations

Property Value Unit Temperature (K) Source
Cp,gas [175.13; 508.37] J/mol×K [273.00; 1000.00] Joback Predicted correlation Show Hide
EquationY = A + B·T + C·T² + D·T³ + E·T⁴
Y is Cp,gas in J/mol×K, T in K
Coefficient A-1.15990e+02
Coefficient B1.35866e+00
Coefficient C-1.19700e-03
Coefficient D4.62700e-07
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 175.13 J/mol×K 273.00 Calculated Property
Cp,gas 235.35 J/mol×K 353.78 Calculated Property
Cp,gas 286.35 J/mol×K 434.56 Calculated Property
Cp,gas 329.61 J/mol×K 515.33 Calculated Property
Cp,gas 366.58 J/mol×K 596.11 Calculated Property
Cp,gas 398.73 J/mol×K 676.89 Calculated Property
Cp,gas 427.52 J/mol×K 757.67 Calculated Property
Cp,gas 454.42 J/mol×K 838.44 Calculated Property
Cp,gas 480.88 J/mol×K 919.22 Calculated Property
Cp,gas 508.37 J/mol×K 1000.00 Calculated Property

Similar Compounds

iso-3-Thujone. Bicyclo[3.1.0]hexan-3-one, 4-methyl-1-(1-methylethyl)-. «delta»-Thujone. 3-Isothujone. Thujopsa-3-one. 3-thujopsanone. 3-iso-Thujopsanone. Methyl sabinaketone. Bicyclo[3.1.0]hexan-2-one, 5-(1-methylethyl)-. 5-epi-1,10-seco-Aromadendran-1,10-dione. 1,10-seco-Aromadendran-1,10-dione. Isocamphenone, endo-. 4,5-seco-Africanan-4,5-dione. Bicyclo[4.1.0]heptan-3-one, 4,7,7-trimethyl-, [1R-(1«alpha»,4«alpha»,6«alpha»)]-. Cycloandrostan-6,17-dione, 3alpha,5alpha-,.

Find more compounds similar to Bicyclo[3.1.0]hexan-3-one, 4-methyl-1-(1-methylethyl)-, [1S-(1«alpha»,4«beta»,5«alpha»)]-.

Sources

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