Chemical Properties of 2,6-Octadienal, 3,7-dimethyl- (CAS 5392-40-5)

InChI

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

InChI Key

WTEVQBCEXWBHNA-UHFFFAOYSA-N

Formula

C10H16O

SMILES

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

Molecular Weight¹

152.23

CAS

5392-40-5

Other Names

• (2E)-3,7-Dimethyl-2,6-octadienal
• 2,6-octadienal, 3,7-dimethyl-, (cis+trans)
• 3,7-Dimethyl-1,2,6-octadienal
• 3,7-Dimethyl-2,6-octadien-1-al
• 3,7-Dimethyl-2,6-octadienal
• 3,7-Dimethyl-2,6-octadiene-1-al
• 3,7-dimethyl-2,6-octadienal (cis+trans)
• Citral (cis and trans)
• Citral acis-3,7-dimethyl-2,6-octadienal
• Citral,c&t
• Lemarome n
• Lemsyn GB
• NCI-C56348
• NSC 6170
• Neral
• Z-3,7-Dimethyl-2,6-octadiene-1-al
• cis,trans-Citral
• cis-Citral
• citral

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• ρ_l : Liquid Density (kg/m³).
• 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
ΔfH°gas	-171.03	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	21.73	kJ/mol	Joback Calculated Property
ΔvapH°	55.90	kJ/mol	NIST
IE	8.90	eV	Relay (1.0) Calculated Property
log10WS	[-2.06; -2.06]
log10WS	-2.06		Aq. Solubility Prediction
log10WS	-2.06		Estimated Solubility
logPoct/wat	2.878		Crippen Calculated Property
McVol	144.730	ml/mol	McGowan Calculated Property
Inp	[1213.00; 1276.00]
Inp	1237.00		NIST
Inp	1272.00		NIST
Inp	1240.50		NIST
Inp	1240.60		NIST
Inp	1240.50		NIST
Inp	1242.50		NIST
Inp	1244.00		NIST
Inp	1247.00		NIST
Inp	1213.00		NIST
Inp	1276.00		NIST
Inp	1239.00		NIST
Inp	1216.00		NIST
Inp	1249.00		NIST
Inp	1272.00		NIST
Inp	1239.00		NIST
Inp	1237.00		NIST
I	[1670.00; 1733.00]
I	1717.50		NIST
I	1720.40		NIST
I	1716.20		NIST
I	1717.50		NIST
I	Outlier 1670.00		NIST
I	1688.00		NIST
I	1733.00		NIST
I	1706.00		NIST
I	1717.50		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

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	304.50	J/mol×K	293.00	NIST
η	[0.0008420; 0.0028220]	Pa×s	[283.15; 353.15]
η	0.0028220	Pa×s	283.15	Density, Viscosity, and Refractive Index in the Range (283.15 to 353.15) K and Vapor Pressure of r-Pinene, d-Limonene, (()-Linalool, and Citral Over the Pressure Range 1.0 kPa Atmospheric Pressure
η	0.0022250	Pa×s	293.15	Density, Viscosity, and Refractive Index in the Range (283.15 to 353.15) K and Vapor Pressure of r-Pinene, d-Limonene, (()-Linalool, and Citral Over the Pressure Range 1.0 kPa Atmospheric Pressure
η	0.0021110	Pa×s	298.15	Density, Viscosity, and Refractive Index in the Range (283.15 to 353.15) K and Vapor Pressure of r-Pinene, d-Limonene, (()-Linalool, and Citral Over the Pressure Range 1.0 kPa Atmospheric Pressure
η	0.0018070	Pa×s	303.15	Density, Viscosity, and Refractive Index in the Range (283.15 to 353.15) K and Vapor Pressure of r-Pinene, d-Limonene, (()-Linalool, and Citral Over the Pressure Range 1.0 kPa Atmospheric Pressure
η	0.0015020	Pa×s	313.15	Density, Viscosity, and Refractive Index in the Range (283.15 to 353.15) K and Vapor Pressure of r-Pinene, d-Limonene, (()-Linalool, and Citral Over the Pressure Range 1.0 kPa Atmospheric Pressure
η	0.0012740	Pa×s	323.15	Density, Viscosity, and Refractive Index in the Range (283.15 to 353.15) K and Vapor Pressure of r-Pinene, d-Limonene, (()-Linalool, and Citral Over the Pressure Range 1.0 kPa Atmospheric Pressure
η	0.0010970	Pa×s	333.15	Density, Viscosity, and Refractive Index in the Range (283.15 to 353.15) K and Vapor Pressure of r-Pinene, d-Limonene, (()-Linalool, and Citral Over the Pressure Range 1.0 kPa Atmospheric Pressure
η	0.0009560	Pa×s	343.15	Density, Viscosity, and Refractive Index in the Range (283.15 to 353.15) K and Vapor Pressure of r-Pinene, d-Limonene, (()-Linalool, and Citral Over the Pressure Range 1.0 kPa Atmospheric Pressure
η	0.0008420	Pa×s	353.15	Density, Viscosity, and Refractive Index in the Range (283.15 to 353.15) K and Vapor Pressure of r-Pinene, d-Limonene, (()-Linalool, and Citral Over the Pressure Range 1.0 kPa Atmospheric Pressure
ρl	884.84	kg/m3	298.20	Physical Behavior of the Phases from the Liquid-Liquid Equilibrium of Citrus Essential Oils Systems at 298.2 K

Datasets

Mass density, kg/m3

Fixed		Measured
Pressure, kPa - Liquid	Temperature, K - Liquid	Mass density, kg/m3 - Liquid
101.80	298.15	883.42
Reference

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-.

Mixtures

• 2,6-Octadienal, 3,7-dimethyl- + Ethanol + Water

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
• Viscosities and densities of systems involved in the deterpenation of essential oils by liquid-liquid extraction: New UNIFAC-VISCO parameters
• Physical Behavior of the Phases from the Liquid-Liquid Equilibrium of Citrus Essential Oils Systems at 298.2 K
• Vapor Liquid Equilibria Measurements of Bitter Orange Aroma Compounds Highly Diluted in Boiling Hydro-Alcoholic Solutions at 101.3 kPa
• Density, Viscosity, and Refractive Index in the Range (283.15 to 353.15) K and Vapor Pressure of r-Pinene, d-Limonene, (()-Linalool, and Citral Over the Pressure Range 1.0 kPa Atmospheric Pressure
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook

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