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_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	19.95	kJ/mol	Joback Calculated Property
logPoct/wat	3.904		Crippen Calculated Property
McVol	190.230	ml/mol	McGowan 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

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l 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,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)
• 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

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.
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