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»)]-

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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
Δf 16.59 kJ/mol Joback Calculated Property
Δfgas -252.21 kJ/mol Joback Calculated Property
Δfus 8.69 kJ/mol Joback Calculated Property
Δvap 40.08 kJ/mol Joback Calculated Property
log10WS -2.11 Crippen Calculated Property
logPoct/wat 2.258 Crippen Calculated Property
McVol 131.610 ml/mol McGowan Calculated Property
Pc 2881.21 kPa Joback 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 1115.00 NIST
Inp 1103.00 NIST
Inp 1089.00 NIST
Inp 1124.00 NIST
Inp 1114.00 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
Inp 1121.30 NIST
Inp 1123.00 NIST
Inp 1092.00 NIST
Inp 1117.00 NIST
I [1399.00; 1460.00]   Show Hide
I 1441.00 NIST
I 1451.00 NIST
I 1426.00 NIST
I 1426.00 NIST
I Outlier 1413.00 NIST
I 1442.00 NIST
I 1442.00 NIST
I 1442.00 NIST
I 1449.00 NIST
I 1446.00 NIST
I 1422.00 NIST
I 1442.00 NIST
I 1450.00 NIST
I 1438.00 NIST
I 1452.00 NIST
I 1448.00 NIST
I 1447.00 NIST
I Outlier 1409.00 NIST
I 1444.00 NIST
I 1425.00 NIST
I 1451.00 NIST
I Outlier 1399.00 NIST
I Outlier 1400.00 NIST
I 1435.00 NIST
I 1436.00 NIST
I 1421.00 NIST
I 1440.00 NIST
I 1441.00 NIST
I 1435.00 NIST
I 1451.00 NIST
I 1451.00 NIST
I 1439.00 NIST
I 1451.00 NIST
I 1451.00 NIST
I 1451.00 NIST
I 1451.00 NIST
I 1451.00 NIST
I 1451.00 NIST
I 1435.00 NIST
I 1451.00 NIST
I 1451.00 NIST
I 1451.00 NIST
I 1451.00 NIST
I 1451.00 NIST
I 1451.00 NIST
I 1457.00 NIST
I 1451.00 NIST
I 1451.00 NIST
I 1451.00 NIST
I 1451.00 NIST
I 1460.00 NIST
I 1442.00 NIST
I 1451.00 NIST
Tboil 504.63 K Joback Calculated Property
Tc 724.49 K Joback Calculated Property
Tfus 311.22 K Joback Calculated Property
Vc 0.507 m3/kmol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas [324.27; 416.01] J/mol×K [504.63; 724.49] Show Hide
Cp,gas 324.27 J/mol×K 504.63 Joback Calculated Property
Cp,gas 342.10 J/mol×K 541.27 Joback Calculated Property
Cp,gas 358.73 J/mol×K 577.92 Joback Calculated Property
Cp,gas 374.30 J/mol×K 614.56 Joback Calculated Property
Cp,gas 388.94 J/mol×K 651.20 Joback Calculated Property
Cp,gas 402.80 J/mol×K 687.84 Joback Calculated Property
Cp,gas 416.01 J/mol×K 724.49 Joback Calculated Property
ΔvapH 51.80 kJ/mol 392.50 NIST

Similar Compounds

3-Isothujone. Thujone. Bicyclo[3.1.0]hexan-3-one, 4-methyl-1-(1-methylethyl)-. iso-3-Thujone. 3-thujopsanone. 3-Thujopsanone. Thujopsa-3-one. Methyl sabinaketone. Bicyclo[3.1.0]hexan-2-one, 5-(1-methylethyl)-. 1,10-seco-Aromadendran-1,10-dione. 5-epi-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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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.