Chemical Properties of Propanoic acid, 2-methyl-, 3,7-dimethyl-2,6-octadienyl ester, (E)- (CAS 2345-26-8)

InChI

InChI=1S/C14H24O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,9,12H,6,8,10H2,1-5H3/b13-9-

InChI Key

OGJYXQFXLSCKTP-LCYFTJDESA-N

Formula

C14H24O

SMILES

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

Molecular Weight¹

208.34

CAS

2345-26-8

Other Names

• Isobutyric acid, 3,7-dimethyl-2,6-octadienyl ester, (E)-
• Geranyl isobutyrate
• Isobutyric acid, (E)-3,7-dimethyl-2,6-octadienyl ester
• 3,7-Dimethyl-2,6-octadienyl isobutyrate
• Propionic acid, 2-methyl-, 3,7-dimethyl-2,6-octadienyl ester,
• trans-3-7-Dimethyl-2,6-octadienyl isobutyrate
• Isobutyric acid, 3,7-dimethyl-2,6-octadienyl ester, trans-
• 2,6-Octadien-1-ol, 3,7-dimethyl-, isobutyrate, trans-
• Propanoic acid, 2-methyl-, 3,7-dimethyl-2,6-octadienyl ester,
• 3,7-Dimethyl-2,6-octadienyl isobutyrate, (E)-
• Propionic acid, 2-methyl-, 3,7-dimethyl-2,6-octadienyl ester, trans-
• Propanoic acid, 2-methyl-, 3,7-dimethyl-2,6-octadienyl ester, trans-
• Geranyl 2-methylpropanoate
• Geranyl isobutanoate
• Geraniol isobutyrate
• Propanoic acid, 2-methyl-, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
• Propanoic acid, 2-methyl-, (2E)-3,7-dimethyl-2,6-octadienyl ester

• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• 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).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-489.16	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	30.65	kJ/mol	Joback Calculated Property
ΔvapH°	70.08	kJ/mol	Relay (1.0) Calculated Property
log10WS	-3.97		Relay (1.0) Calculated Property
logPoct/wat	3.878		Crippen Calculated Property
McVol	206.960	ml/mol	McGowan Calculated Property
Pc	1686.56	kPa	Joback Calculated Property
Inp	[1487.00; 1518.00]
Inp	1516.00		NIST
Inp	1491.00		NIST
Inp	1487.00		NIST
Inp	1489.00		NIST
Inp	1513.00		NIST
Inp	1495.00		NIST
Inp	1511.00		NIST
Inp	1514.00		NIST
Inp	1518.00		NIST
Inp	1515.60		NIST
Inp	1514.00		NIST
Inp	1514.00		NIST
Inp	1493.00		NIST
Inp	1514.00		NIST
Inp	1491.00		NIST
Inp	1492.00		NIST
Inp	1517.00		NIST
Inp	1491.00		NIST
Inp	1515.00		NIST
Inp	1493.00		NIST
Inp	1495.00		NIST
Inp	1516.00		NIST
Inp	1492.00		NIST
Ip	[1770.00; 1860.00]
Ip	1821.00		NIST
Ip	1860.00		NIST
Ip	1788.00		NIST
Ip	1770.00		NIST
Ip	1819.00		NIST
Ip	1819.00		NIST
Ip	1795.00		NIST
Ip	1819.00		NIST
Ip	1819.00		NIST
Tboil	512.62	K	Relay (1.0) Calculated Property
Tc	698.83	K	Relay (1.0) Calculated Property
Tfus	222.93	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[290.80; 688.54]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-1.38570e+01
Coefficient B			1.32480e+00
Coefficient C			-8.18600e-04
Coefficient D			1.96200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	290.80	J/mol×K	273.00	Calculated Property
Cp,gas	361.06	J/mol×K	353.78	Calculated Property
Cp,gas	423.36	J/mol×K	434.56	Calculated Property
Cp,gas	478.31	J/mol×K	515.33	Calculated Property
Cp,gas	526.54	J/mol×K	596.11	Calculated Property
Cp,gas	568.67	J/mol×K	676.89	Calculated Property
Cp,gas	605.31	J/mol×K	757.67	Calculated Property
Cp,gas	637.09	J/mol×K	838.44	Calculated Property
Cp,gas	664.63	J/mol×K	919.22	Calculated Property
Cp,gas	688.54	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.13; 101.27]	kPa	[364.10; 524.00]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.82175e+01
Coefficient B			-6.63144e+03
Coefficient C			-3.63820e+01
Reference			Stull, 1947
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			364.10
Temperature range, max.			524.00
Pvap	0.13	kPa	364.10	Calculated Property
Pvap	0.38	kPa	381.87	Calculated Property
Pvap	0.96	kPa	399.63	Calculated Property
Pvap	2.25	kPa	417.40	Calculated Property
Pvap	4.90	kPa	435.17	Calculated Property
Pvap	9.95	kPa	452.93	Calculated Property
Pvap	19.08	kPa	470.70	Calculated Property
Pvap	34.78	kPa	488.47	Calculated Property
Pvap	60.56	kPa	506.23	Calculated Property
Pvap	101.27	kPa	524.00	Calculated Property

Similar Compounds

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

Sources

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

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