Chemical Properties of Geranyl isovalerate (CAS 109-20-6)

InChI

InChI=1S/C15H26O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h7,9,13H,6,8,10-11H2,1-5H3/b14-9+

InChI Key

SOUKTGNMIRUIQN-NTEUORMPSA-N

Formula

C15H26O2

SMILES

CC(C)=CCCC(C)=CCOC(=O)CC(C)C

Molecular Weight¹

238.37

CAS

109-20-6

Other Names

• Butanoic acid, 3-methyl-, 3,7-dimethyl-2,6-octadienyl ester, (E)-
• 2,6-Octadien-1-ol, 3,7-dimethyl-, isovalerate, (E)-
• Butyric acid, 3-methyl-, 3,7-dimethyl-2,6-octadienyl ester, (E)-
• trans-3,7-Dimethyl-2,6-octadienyl isopentanoate
• Isovaleric acid, 3,7-dimethyl-2,6-octadienyl ester, (E)-
• Geranyl 3-methylbutanoate
• Geranyl isopentanoate

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5703		Relay (1.0) Calculated Property
ΔfG°	-17.60	kJ/mol	Joback Calculated Property
ΔfH°gas	-527.95	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	31.65	kJ/mol	Joback Calculated Property
ΔvapH°	71.26	kJ/mol	Relay (1.0) Calculated Property
IE	8.42	eV	Relay (1.0) Calculated Property
log10WS	-4.38		Relay (1.0) Calculated Property
logPoct/wat	4.268		Crippen Calculated Property
McVol	221.050	ml/mol	McGowan Calculated Property
Pc	1612.88	kPa	Joback Calculated Property
Inp	[1573.00; 1613.00]
Inp	1604.00		NIST
Inp	1582.00		NIST
Inp	1582.00		NIST
Inp	1585.00		NIST
Inp	1579.00		NIST
Inp	1583.00		NIST
Inp	1578.00		NIST
Inp	1580.00		NIST
Inp	1573.00		NIST
Inp	1582.00		NIST
Inp	1597.00		NIST
Inp	1605.00		NIST
Inp	1610.70		NIST
Inp	1605.00		NIST
Inp	1585.00		NIST
Inp	1585.00		NIST
Inp	1590.00		NIST
Inp	1590.00		NIST
Inp	1606.00		NIST
Inp	1605.00		NIST
Inp	1588.00		NIST
Inp	1600.00		NIST
Inp	1606.00		NIST
Inp	1591.00		NIST
Inp	1613.00		NIST
Inp	1588.00		NIST
Inp	1590.00		NIST
Inp	1593.00		NIST
I	[1877.00; 1925.00]
I	1880.00		NIST
I	1923.00		NIST
I	1913.00		NIST
I	1898.00		NIST
I	1910.00		NIST
I	1877.00		NIST
I	1925.00		NIST
I	1893.00		NIST
I	1904.00		NIST
I	1904.00		NIST
I	1919.00		NIST
I	1893.00		NIST
I	1924.00		NIST
I	1895.00		NIST
Tboil	514.49	K	Relay (1.0) Calculated Property
Tc	709.24	K	Relay (1.0) Calculated Property
Tfus	218.46	K	Relay (1.0) Calculated Property
Vc	0.787	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[580.04; 671.98]	J/mol×K	[626.53; 813.52]
Cp,gas	580.04	J/mol×K	626.53	Joback Calculated Property
Cp,gas	597.38	J/mol×K	657.69	Joback Calculated Property
Cp,gas	613.87	J/mol×K	688.86	Joback Calculated Property
Cp,gas	629.53	J/mol×K	720.02	Joback Calculated Property
Cp,gas	644.42	J/mol×K	751.19	Joback Calculated Property
Cp,gas	658.56	J/mol×K	782.35	Joback Calculated Property
Cp,gas	671.98	J/mol×K	813.52	Joback Calculated Property

Similar Compounds

Find more compounds similar to Geranyl isovalerate.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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