Chemical Properties of «alpha» Isomethyl ionone (CAS 127-51-5)

InChI

InChI=1S/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h7,9,13H,6,8H2,1-5H3/b11-9+

InChI Key

JRJBVWJSTHECJK-PKNBQFBNSA-N

Formula

C14H22O

SMILES

CC(=O)C(C)=CC1C(C)=CCCC1(C)C

Molecular Weight¹

206.32

CAS

127-51-5

Other Names

• 4-(2,6,6-Trimethyl 2-cyclohexen-1-yl)-3-methyl-3-buten-2-one
• 3-Buten-2-one, 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-
• «alpha»-Cetone
• «alpha»-Ionone, isomethyl-
• Cetone alpha
• iso-«alpha»-methyl ionone
• Isomethyl-«alpha»-ionone
• Methyl-«alpha»-isoionone
• 8-Methyl-«alpha»-ionone
• NSC 66432
• 3-methyl-4-(2,6,6-trimethyl-2-cyclohexenyl)-3-buten-2-one
• 3-Methyl-4-(2,6,6-trimethylcyclohex-2-enyl)-but-3-en-2-one
• 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one

• 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).
• 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).
• 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
ΔfG°	41.33	kJ/mol	Joback Calculated Property
ΔfH°gas	-241.91	kJ/mol	Joback Calculated Property
ΔfusH°	19.95	kJ/mol	Joback Calculated Property
ΔvapH°	53.46	kJ/mol	Joback Calculated Property
log10WS	-4.08		Crippen Calculated Property
logPoct/wat	3.904		Crippen Calculated Property
McVol	190.230	ml/mol	McGowan Calculated Property
Pc	2058.62	kPa	Joback Calculated Property
Inp	[1470.00; 1508.00]
Inp	1471.80		NIST
Inp	1480.00		NIST
Inp	1480.00		NIST
Inp	1481.00		NIST
Inp	1473.00		NIST
Inp	1474.00		NIST
Inp	1470.00		NIST
Inp	1478.00		NIST
Inp	1490.00		NIST
Inp	1494.00		NIST
Inp	1473.00		NIST
Inp	1484.00		NIST
Inp	1476.00		NIST
Inp	1481.00		NIST
Inp	1481.00		NIST
Inp	1482.00		NIST
Inp	1486.00		NIST
Inp	1473.00		NIST
Inp	1484.50		NIST
Inp	Outlier 1508.00		NIST
Inp	1471.00		NIST
Inp	1479.00		NIST
Inp	1471.80		NIST
I	[1848.00; 1900.00]
I	1877.00		NIST
I	1872.00		NIST
I	1900.00		NIST
I	1848.00		NIST
Tboil	596.89	K	Joback Calculated Property
Tc	814.96	K	Joback Calculated Property
Tfus	318.75	K	Joback Calculated Property
Vc	0.723	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[489.05; 591.55]	J/mol×K	[596.89; 814.96]
Cp,gas	489.05	J/mol×K	596.89	Joback Calculated Property
Cp,gas	508.48	J/mol×K	633.24	Joback Calculated Property
Cp,gas	526.79	J/mol×K	669.58	Joback Calculated Property
Cp,gas	544.12	J/mol×K	705.93	Joback Calculated Property
Cp,gas	560.60	J/mol×K	742.27	Joback Calculated Property
Cp,gas	576.37	J/mol×K	778.62	Joback Calculated Property
Cp,gas	591.55	J/mol×K	814.96	Joback Calculated Property
ΔvapH	69.50	kJ/mol	310.50	NIST

Similar Compounds

Find more compounds similar to «alpha» Isomethyl ionone.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.