Chemical Properties of Butanoic acid, 2-methyl-, 3,7-dimethyl-2,6-octadienyl ester, (E)- (CAS 68705-63-5)

InChI

InChI=1S/C15H26O2/c1-6-14(5)15(16)17-11-10-13(4)9-7-8-12(2)3/h8,10,14H,6-7,9,11H2,1-5H3/b13-10+

InChI Key

PEQMAZJTEUEQJP-JLHYYAGUSA-N

Formula

C15H26O2

SMILES

CCC(C)C(=O)OCC=C(C)CCC=C(C)C

Molecular Weight¹

238.37

CAS

68705-63-5

Other Names

• Geranyl 2-methylbutyrate
• Geranyl 2-methylbutanoate
• (E)-Anyl 2-methylbutyrate
• (E)-3,7-dimethylocta-2,6-dienyl 2-methylbutyrate

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-529.35	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	33.24	kJ/mol	Joback Calculated Property
ΔvapH°	72.76	kJ/mol	Relay (1.0) Calculated Property
log10WS	-4.33		Relay (1.0) Calculated Property
logPoct/wat	4.268		Crippen Calculated Property
McVol	221.050	ml/mol	McGowan Calculated Property
Inp	[1562.00; 1605.00]
Inp	1596.00		NIST
Inp	1593.00		NIST
Inp	1579.00		NIST
Inp	1562.00		NIST
Inp	1584.00		NIST
Inp	1605.00		NIST
Inp	1574.00		NIST
Inp	1596.00		NIST
Inp	1562.00		NIST
Inp	1574.00		NIST
Inp	1593.00		NIST
I	[1880.00; 1904.00]
I	1880.00		NIST
I	1902.00		NIST
I	1904.00		NIST
I	1886.00		NIST
I	1904.00		NIST
I	1904.00		NIST
I	1880.00		NIST
Tboil	522.64	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, 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	[572.92; 666.07]	J/mol×K	[608.66; 793.34]
Cp,gas	572.92	J/mol×K	608.66	Joback Calculated Property
Cp,gas	590.56	J/mol×K	639.44	Joback Calculated Property
Cp,gas	607.32	J/mol×K	670.22	Joback Calculated Property
Cp,gas	623.21	J/mol×K	701.00	Joback Calculated Property
Cp,gas	638.27	J/mol×K	731.78	Joback Calculated Property
Cp,gas	652.55	J/mol×K	762.56	Joback Calculated Property
Cp,gas	666.07	J/mol×K	793.34	Joback Calculated Property

Similar Compounds

Find more compounds similar to Butanoic acid, 2-methyl-, 3,7-dimethyl-2,6-octadienyl ester, (E)-.

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.
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