Chemical Properties of 2,6-Octadienal, 3,7-dimethyl-, (E)- (CAS 141-27-5)

InChI

InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+

InChI Key

WTEVQBCEXWBHNA-JXMROGBWSA-N

Formula

C10H16O

SMILES

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

Molecular Weight¹

152.23

CAS

141-27-5

Other Names

• «alpha»-Citral
• (E)-Citral
• trans-Citral
• trans-3,7-Dimethyl-2,6-octadienal
• Citral a
• Geranaldehyde
• Geranial
• Citral «alpha»
• (E)-3,7-Dimethyl-2,6-octadienal
• (E)-3,7-Dimethylocta-2,6-dienal
• trans-3,7-dimethyl-octa-2,6-dienal
• (E)-Geranial
• (E)-Neral
• 2,6-Octadienal, 3,7-dimethyl-, (2E)-
• «beta»-Geranial
• trans-3,7-dimethyl-2,6-octadienal (geranial)
• E-Citral (geranial)
• geranial («alpha»-Citral)

• 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).
• 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).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (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	-171.03	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	21.73	kJ/mol	Joback Calculated Property
ΔvapH°	[61.00; 62.50]	kJ/mol
ΔvapH°	62.50	kJ/mol	NIST
ΔvapH°	61.00	kJ/mol	NIST
IE	8.90	eV	Relay (1.0) Calculated Property
log10WS	-2.40		Relay (1.0) Calculated Property
logPoct/wat	2.878		Crippen Calculated Property
McVol	144.730	ml/mol	McGowan Calculated Property
Inp	[1218.00; 1287.00]
Inp	1250.00		NIST
Inp	1249.00		NIST
Inp	1287.00		NIST
Inp	1271.00		NIST
Inp	1270.00		NIST
Inp	1269.00		NIST
Inp	1278.00		NIST
Inp	1244.00		NIST
Inp	1277.00		NIST
Inp	1269.00		NIST
Inp	1268.00		NIST
Inp	1275.00		NIST
Inp	1269.00		NIST
Inp	1271.00		NIST
Inp	1279.00		NIST
Inp	1244.00		NIST
Inp	1273.00		NIST
Inp	1241.00		NIST
Inp	1268.00		NIST
Inp	1246.00		NIST
Inp	Outlier 1218.00		NIST
Inp	1267.00		NIST
Inp	1267.00		NIST
Inp	1270.00		NIST
Inp	1249.00		NIST
Inp	1270.00		NIST
Inp	1236.00		NIST
Inp	1267.00		NIST
Inp	1260.00		NIST
Inp	Outlier 1223.00		NIST
Inp	1268.00		NIST
Inp	1252.00		NIST
Inp	1252.00		NIST
Inp	1270.00		NIST
Inp	1240.00		NIST
Inp	1239.00		NIST
Inp	1268.00		NIST
Inp	1273.00		NIST
Inp	1275.00		NIST
Inp	1268.00		NIST
Inp	1270.00		NIST
Inp	1271.00		NIST
Inp	1271.00		NIST
Inp	1275.00		NIST
Inp	1267.00		NIST
Inp	1270.00		NIST
Inp	1241.00		NIST
Inp	1262.00		NIST
Inp	1265.00		NIST
Inp	1264.00		NIST
Inp	1272.00		NIST
Inp	1270.00		NIST
Inp	1272.00		NIST
Inp	1249.00		NIST
Inp	1250.00		NIST
Ip	[1714.00; 1744.00]
Ip	1733.00		NIST
Ip	Outlier 1714.00		NIST
Ip	1731.00		NIST
Ip	1718.00		NIST
Ip	1729.00		NIST
Ip	1725.00		NIST
Ip	1730.00		NIST
Ip	1743.00		NIST
Ip	1737.00		NIST
Ip	1721.00		NIST
Ip	1744.00		NIST
Ip	1726.00		NIST
Ip	1738.00		NIST
Ip	1741.00		NIST
Ip	1735.00		NIST
Ip	1730.00		NIST
Ip	1726.00		NIST
Tboil	502.20	K	NIST
Tfus	221.48	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[194.83; 464.31]	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			-2.25480e+01
Coefficient B			9.68160e-01
Coefficient C			-6.85400e-04
Coefficient D			2.04100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	194.83	J/mol×K	273.00	Calculated Property
Cp,gas	243.22	J/mol×K	353.78	Calculated Property
Cp,gas	285.49	J/mol×K	434.56	Calculated Property
Cp,gas	322.29	J/mol×K	515.33	Calculated Property
Cp,gas	354.26	J/mol×K	596.11	Calculated Property
Cp,gas	382.05	J/mol×K	676.89	Calculated Property
Cp,gas	406.31	J/mol×K	757.67	Calculated Property
Cp,gas	427.67	J/mol×K	838.44	Calculated Property
Cp,gas	446.79	J/mol×K	919.22	Calculated Property
Cp,gas	464.31	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2,6-Octadienal, 3,7-dimethyl-, (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

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