Chemical Properties of «alpha»-Bisabolol (CAS 515-69-5)

«alpha»-Bisabolol

InChI
InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m1/s1
InChI Key
RGZSQWQPBWRIAQ-CABCVRRESA-N
Formula
C15H26O
SMILES
CC(C)=CCCC(C)(O)C1CC=C(C)CC1
Molecular Weight1
222.37
CAS
515-69-5
Other Names
  • Bisabolol
  • 3-Cyclohexene-1-methanol, «alpha»,4-dimethyl-«alpha»-(4-methyl-3-pentenyl)-, (R*,R*)-
  • 5-Hepten-2-ol, 6-methyl-2-(4-methyl-3-cyclohexen-1-yl)-
  • «alpha»,4-Dimethyl-«alpha»-(4-methyl-3-pentenyl)-3-cyclohexene-1-methanol
  • 6-Methyl-2-(4-methyl-3-cyclohexen-1-yl)-5-hepten-2-ol
  • (R*,R*)-«alpha»,4-Dimethyl-«alpha»-(4-methyl-3-pentenyl)-3-cyclohexene-1-methanol
  • (R*,R*)-«alpha»,4-Dimethyl-«alpha»-(4-methyl-3-pentenyl)cyclohex-3-ene-1-methanol
  • 3-Cyclohexene-1-methanol, «alpha»,4-dimethyl-«alpha»-(4-methyl-3-penten-1-yl)-, («alpha»R,1R)-rel-
  • 3-Cyclohexene-1-methanol, «alpha»,4-dimethyl-«alpha»-(4-methyl-3-pentenyl)-, («alpha»R,1R)-rel-
  • Camilol
  • Dragosantol
  • Hydagen B
  • dl-«alpha»-Bisabolol
  • «alpha»-bisabolool
  • «alpha»-Bisabalol
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Physical Properties

Property Value Unit Source
ΔfusH° 22.84 kJ/mol Joback Calculated Property
logPoct/wat 4.230 Crippen Calculated Property
McVol 208.620 ml/mol McGowan Calculated Property
Inp [1632.00; 1710.10]   Show Hide
Inp 1664.00 NIST
Inp 1666.00 NIST
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Inp 1701.00 NIST
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Inp 1690.00 NIST
Inp Outlier 1650.00 NIST
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Inp 1662.00 NIST
Inp Outlier 1704.00 NIST
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Inp 1687.60 NIST
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Inp 1688.70 NIST
Inp 1695.70 NIST
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Inp 1657.00 NIST
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Inp 1685.00 NIST
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Inp 1674.00 NIST
Inp 1674.00 NIST
Inp 1665.00 NIST
Inp 1668.00 NIST
Inp 1684.00 NIST
Inp Outlier 1710.10 NIST
Inp 1687.00 NIST
Inp 1685.00 NIST
Inp 1686.00 NIST
Inp 1686.00 NIST
Inp Outlier 1646.40 NIST
Inp Outlier 1649.00 NIST
Inp 1658.50 NIST
Inp 1668.00 NIST
Inp 1689.00 NIST
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Inp 1685.00 NIST
Inp Outlier 1705.00 NIST
Inp 1682.00 NIST
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Inp 1700.00 NIST
Inp 1686.00 NIST
Inp 1683.00 NIST
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Inp 1687.00 NIST
Inp 1665.00 NIST
Inp 1683.00 NIST
Inp 1682.00 NIST
Inp 1693.00 NIST
Inp Outlier 1637.00 NIST
Inp 1668.00 NIST
Inp 1681.00 NIST
Inp 1685.00 NIST
Inp 1681.00 NIST
Inp 1684.00 NIST
Inp 1686.00 NIST
Inp 1678.00 NIST
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Inp 1675.00 NIST
Inp 1686.00 NIST
Inp 1681.40 NIST
Inp 1673.00 NIST
Inp 1685.00 NIST
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Inp 1688.00 NIST
Inp 1687.00 NIST
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Inp 1670.00 NIST
Inp Outlier 1632.00 NIST
Inp Outlier 1649.00 NIST
Inp 1670.00 NIST
Inp 1683.00 NIST
Inp Outlier 1649.00 NIST
Inp Outlier 1649.00 NIST
Inp Outlier 1649.00 NIST
Inp Outlier 1649.00 NIST
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Inp 1655.00 NIST
Inp Outlier 1649.00 NIST
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Inp 1680.00 NIST
Inp Outlier 1707.00 NIST
Inp 1688.00 NIST
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Inp 1682.00 NIST
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Inp 1681.00 NIST
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Inp 1681.00 NIST
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Inp 1656.00 NIST
Inp 1662.00 NIST
Inp 1698.00 NIST
Inp Outlier 1708.00 NIST
Inp 1686.00 NIST
Inp 1686.00 NIST
Inp 1700.00 NIST
Inp 1686.00 NIST
Inp 1687.00 NIST
Inp 1684.00 NIST
Inp 1671.00 NIST
Inp 1685.00 NIST
Inp 1679.00 NIST
Inp 1686.00 NIST
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Inp 1677.00 NIST
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Inp 1652.00 NIST
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Inp 1686.00 NIST
Inp 1686.00 NIST
Inp 1656.00 NIST
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Inp 1686.00 NIST
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Inp 1666.00 NIST
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Inp 1671.00 NIST
Inp 1671.00 NIST
Inp 1671.00 NIST
Inp 1656.00 NIST
Inp 1685.00 NIST
Inp 1684.00 NIST
Inp 1683.00 NIST
Inp 1687.00 NIST
Inp Outlier 1637.00 NIST
Inp 1686.00 NIST
Inp 1662.00 NIST
Inp 1695.00 NIST
Inp 1680.00 NIST
Inp 1675.00 NIST
Inp 1690.00 NIST
Inp 1681.00 NIST
Inp 1668.00 NIST
Inp 1658.00 NIST
Inp Outlier 1649.00 NIST
Inp 1672.00 NIST
Inp 1682.00 NIST
Inp 1699.00 NIST
Inp 1665.00 NIST
Inp 1691.00 NIST
Inp 1667.00 NIST
Inp 1674.00 NIST
Inp 1664.00 NIST
Inp Outlier 1707.00 NIST
Inp 1671.00 NIST
Ip [2166.00; 2237.00]   Show Hide
Ip 2232.00 NIST
Ip 2199.00 NIST
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Ip Outlier 2168.00 NIST
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Ip Outlier 2166.00 NIST
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Ip 2209.00 NIST
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Ip Outlier 2175.00 NIST
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Ip 2237.00 NIST
Ip 2232.00 NIST
Ip 2232.00 NIST
Ip 2232.00 NIST
Ip 2232.00 NIST
Ip 2232.00 NIST
Ip 2232.00 NIST
Ip 2232.00 NIST
Ip 2232.00 NIST
Ip 2232.00 NIST
Ip 2232.00 NIST
Ip 2232.00 NIST
Ip 2232.00 NIST
Ip 2232.00 NIST
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Ip 2202.00 NIST
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Ip 2195.00 NIST
Ip 2224.00 NIST
Ip 2179.00 NIST
Ip 2232.00 NIST
Ip 2214.00 NIST
Ip 2209.00 NIST
Tboil 564.91 K Relay (1.0) Calculated Property
Tfus 305.04 K Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property Value Unit Temperature (K) Source
Cp,gas [278.84; 733.21] 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-8.73280e+01
Coefficient B1.61518e+00
Coefficient C-1.08174e-03
Coefficient D2.87100e-07
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 278.84 J/mol×K 273.00 Calculated Property
Cp,gas 361.41 J/mol×K 353.78 Calculated Property
Cp,gas 433.84 J/mol×K 434.56 Calculated Property
Cp,gas 497.04 J/mol×K 515.33 Calculated Property
Cp,gas 551.92 J/mol×K 596.11 Calculated Property
Cp,gas 599.38 J/mol×K 676.89 Calculated Property
Cp,gas 640.33 J/mol×K 757.67 Calculated Property
Cp,gas 675.68 J/mol×K 838.44 Calculated Property
Cp,gas 706.34 J/mol×K 919.22 Calculated Property
Cp,gas 733.21 J/mol×K 1000.00 Calculated Property

Similar Compounds

Levomenol. 7-epi-«alpha»-Bisabolol. (-)-«alpha»-bisabolol. «alpha»-epi-Bisabolol. 6-epi-«alpha»-Bisabolol. cis-«alpha»-Bisabolol. L-«alpha»-Terpineol. Terpineol. «alpha»-Terpineol. cis-«alpha»-terpineol. 3,7-Cyclodecadiene-1-methanol, «alpha»,«alpha»,4,8-tetramethyl-, [s-(Z,Z)]. Hedycariol. 7-epi-«beta»-Bisabolol. «gamma»-Cadinol. Cadin-3-en-10-«alpha»-ol.

Find more compounds similar to «alpha»-Bisabolol.

Sources

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