Chemical Properties of Bornyl isovalerate (CAS 76-50-6)

Bornyl isovalerate

InChI
InChI=1S/C15H26O2/c1-10(2)8-13(16)17-12-9-11-6-7-15(12,5)14(11,3)4/h10-12H,6-9H2,1-5H3/t11?,12-,15?/m1/s1
InChI Key
MPYYVGIJHREDBO-MQYJIDSJSA-N
Formula
C15H26O2
SMILES
CC(C)CC(=O)OC1CC2CCC1(C)C2(C)C
Molecular Weight1
238.37
CAS
76-50-6
Other Names
  • Butanoic acid, 3-methyl-, (1R,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, rel-
  • Bornyval
  • Hysterol
  • Isovaleric acid, 2-bornyl ester, endo-
  • 2-Bornyl 3-methylbutyrate
  • Bornyl ester of isopentanoic acid
  • Borneol, isovalerate
  • 1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl 3-methylbutanoate, endo-
  • Bornyl 3-methylbutanoate
  • Butanoic acid, 3-methyl-, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, endo-
  • Isovaleric acid, 2-bornyl ester
  • NSC 68007
  • endo-bornyl isovalerate
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Physical Properties

Property Value Unit Source
ΔfusH° 19.17 kJ/mol Joback Calculated Property
log10WS -3.96 Relay (1.0) Calculated Property
logPoct/wat 3.790 Crippen Calculated Property
McVol 207.930 ml/mol McGowan Calculated Property
Inp [1468.00; 1516.00]   Show Hide
Inp 1488.00 NIST
Inp Outlier 1468.00 NIST
Inp 1501.00 NIST
Inp 1500.00 NIST
Inp 1492.00 NIST
Inp 1492.00 NIST
Inp 1492.00 NIST
Inp 1492.00 NIST
Inp 1516.00 NIST
Inp 1512.00 NIST
Inp 1488.00 NIST
Ip [1753.00; 1774.00]   Show Hide
Ip 1753.00 NIST
Ip 1759.00 NIST
Ip 1774.00 NIST
Ip 1774.00 NIST
Tboil 507.07 K Relay (1.0) Calculated Property
Tfus 338.37 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 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 [284.61; 791.07] 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-1.80729e+02
Coefficient B2.20300e+00
Coefficient C-2.04920e-03
Coefficient D8.18000e-07
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 284.61 J/mol×K 273.00 Calculated Property
Cp,gas 378.39 J/mol×K 353.78 Calculated Property
Cp,gas 456.75 J/mol×K 434.56 Calculated Property
Cp,gas 522.30 J/mol×K 515.33 Calculated Property
Cp,gas 577.60 J/mol×K 596.11 Calculated Property
Cp,gas 625.25 J/mol×K 676.89 Calculated Property
Cp,gas 667.83 J/mol×K 757.67 Calculated Property
Cp,gas 707.94 J/mol×K 838.44 Calculated Property
Cp,gas 748.16 J/mol×K 919.22 Calculated Property
Cp,gas 791.07 J/mol×K 1000.00 Calculated Property

Similar Compounds

Butanoic acid, 3-methyl-, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, exo-. Isobornyl isovalerate. Butanoic acid, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, endo-. Isobornyl laureate. Bornyl hexanoate. Isobornyl caprate. Pentanoic acid, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, endo-. Isobornyl propionate. Bornyl propanoate. isobornyl2-methylbutanoate. Bornyl 2-methylbutanoate. Bornyl isobutyrate. exo-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl isobutyrate. 5«alpha»,17«alpha»-Dihydroepitestosterone butanoate. 5«beta»,17«alpha»-Dihydroepitestosterone butanoate.

Find more compounds similar to Bornyl isovalerate.

Sources

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
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