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

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

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	17.59	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]
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
I	[1753.00; 1774.00]
I	1753.00		NIST
I	1759.00		NIST
I	1774.00		NIST
I	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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[593.55; 704.76]	J/mol×K	[627.34; 836.82]
Cp,gas	593.55	J/mol×K	627.34	Joback Calculated Property
Cp,gas	613.85	J/mol×K	662.25	Joback Calculated Property
Cp,gas	633.16	J/mol×K	697.17	Joback Calculated Property
Cp,gas	651.71	J/mol×K	732.08	Joback Calculated Property
Cp,gas	669.68	J/mol×K	766.99	Joback Calculated Property
Cp,gas	687.30	J/mol×K	801.90	Joback Calculated Property
Cp,gas	704.76	J/mol×K	836.82	Joback Calculated Property

Similar Compounds

Find more compounds similar to Bornyl isovalerate.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
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