Chemical Properties of Fragranyl isovaalerate (CAS 51193-03-4)

Fragranyl isovaalerate

InChI
InChI=1S/C15H26O2/c1-11(2)10-14(16)17-9-8-15(5)7-6-13(15)12(3)4/h11,13H,3,6-10H2,1-2,4-5H3
InChI Key
YERQGDXMKGZPCZ-UHFFFAOYSA-N
Formula
C15H26O2
SMILES
C=C(C)C1CCC1(C)CCOC(=O)CC(C)C
Molecular Weight1
238.37
CAS
51193-03-4
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Physical Properties

Property Value Unit Source
ΔfusH° 23.67 kJ/mol Joback Calculated Property
logPoct/wat 3.958 Crippen Calculated Property
McVol 214.490 ml/mol McGowan Calculated Property
Inp [1579.50; 1579.50]   Show Hide
Inp 1579.50 NIST
Inp 1579.50 NIST
Tboil 521.64 K Relay (1.0) Calculated Property
Tc 740.92 K Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, 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 [300.06; 768.56] 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-8.91170e+01
Coefficient B1.76658e+00
Coefficient C-1.37700e-03
Coefficient D4.68100e-07
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 300.06 J/mol×K 273.00 Calculated Property
Cp,gas 384.24 J/mol×K 353.78 Calculated Property
Cp,gas 456.94 J/mol×K 434.56 Calculated Property
Cp,gas 519.64 J/mol×K 515.33 Calculated Property
Cp,gas 573.80 J/mol×K 596.11 Calculated Property
Cp,gas 620.92 J/mol×K 676.89 Calculated Property
Cp,gas 662.48 J/mol×K 757.67 Calculated Property
Cp,gas 699.95 J/mol×K 838.44 Calculated Property
Cp,gas 734.82 J/mol×K 919.22 Calculated Property
Cp,gas 768.56 J/mol×K 1000.00 Calculated Property

Similar Compounds

Fragranyl propanoate. Fragranyl 2-methylbutyrate. Fragranyl acetate. Fragranyl isobutyrate. (1R,3R)-3-isopropenyl-2,2-dimethylcyclobutylmethyl 3-methyl-3-butenoate. (S)-Ethyl 3-methyl-5-((1S,4aS,8aS)-5,5,8a-trimethyl-2-methylenedecahydronaphthalen-1-yl)pentanoate. 3-isopropenyl-2,2-dimethylcyclobutanemethyl acetate. 2-(2,2-dimethyl-6-methylenecyclohexyl)-ethyl acetate. 14-Acetoxy-4,5-dihydro- .beta.-caryophyllene. (S)-Ethyl 3-methyl-5-((1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)pentanoate. Italicen-12-yl isovalerate. 10-epi-Italicen-12-yl isovalerate. 9-Isopropenyl-7,7,8-trimethyl-4-oxatricyclo[6.1.0]nonane. myrtenyl 3-methylbutanoate. Myrtenyl 3-methylvalerate.

Find more compounds similar to Fragranyl isovaalerate.

Sources

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