Chemical Properties of 2-Butanone, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)- (CAS 31499-72-6)

InChI

InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6,12H,5,7-9H2,1-4H3

InChI Key

JHJCHCSUEGPIGE-UHFFFAOYSA-N

Formula

C13H22O

SMILES

CC(=O)CCC1C(C)=CCCC1(C)C

Molecular Weight¹

194.31

CAS

31499-72-6

Other Names

• 4-(2,2,6-Trimethyl-5-cyclohexen-1-yl)-2-butanone
• 4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-2-butanone
• Dihydro-«alpha»-ionone
• 2',2''-Dihydro-«alpha»-ionone
• «alpha»-Dihydroionone
• «alpha»-7,8-Dihydroionone
• 7,8-Dihydro-.alpha.-ionone
• 49749-39-5
• 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)butan-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).
• 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°	-38.76	kJ/mol	Joback Calculated Property
ΔfH°gas	-328.70	kJ/mol	Joback Calculated Property
ΔfusH°	18.47	kJ/mol	Joback Calculated Property
ΔvapH°	51.20	kJ/mol	Joback Calculated Property
log10WS	-3.81		Crippen Calculated Property
logPoct/wat	3.738		Crippen Calculated Property
McVol	180.440	ml/mol	McGowan Calculated Property
Pc	2133.46	kPa	Joback Calculated Property
Inp	[1406.00; 1437.00]
Inp	1437.00		NIST
Inp	1406.00		NIST
Inp	1406.00		NIST
Inp	1425.00		NIST
Inp	1406.00		NIST
I	[1811.00; 1854.00]
I	1854.00		NIST
I	1811.00		NIST
I	1854.00		NIST
Tboil	569.97	K	Joback Calculated Property
Tc	778.76	K	Joback Calculated Property
Tfus	326.52	K	Joback Calculated Property
Vc	0.685	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[457.48; 558.07]	J/mol×K	[569.97; 778.76]
Cp,gas	457.48	J/mol×K	569.97	Joback Calculated Property
Cp,gas	476.52	J/mol×K	604.77	Joback Calculated Property
Cp,gas	494.51	J/mol×K	639.57	Joback Calculated Property
Cp,gas	511.57	J/mol×K	674.37	Joback Calculated Property
Cp,gas	527.78	J/mol×K	709.16	Joback Calculated Property
Cp,gas	543.25	J/mol×K	743.96	Joback Calculated Property
Cp,gas	558.07	J/mol×K	778.76	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-Butanone, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-.

Sources

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

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