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

• ω : Acentric Factor.
• 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).
• 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).
• 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
ω	0.3606		Relay (... Calculated Property
ΔfG°	41.33	kJ/mol	Joback Calculated Property
ΔfH°gas	-202.17	kJ/mol	Relay (... Calculated Property
ΔfusH°	19.95	kJ/mol	Joback Calculated Property
ΔvapH°	66.32	kJ/mol	Relay (... Calculated Property
IE	8.39	eV	Relay (... Calculated Property
log10WS	-3.55		Relay (... 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	525.64	K	Relay (... Calculated Property
Tc	734.73	K	Relay (... Calculated Property
Tfus	287.41	K	Relay (... Calculated Property
Vc	0.643	m3/kmol	Relay (... 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

• Cheméo Relay (1.0)
• 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.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.