Chemical Properties of 3-Buten-2-one, 4-(2,5,6,6-tetramethyl-1-cyclohexen-1-yl)- (CAS 79-70-9)

InChI

InChI=1S/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h8-9,11H,6-7H2,1-5H3/b9-8+

InChI Key

BGKCUGPVLVNPSG-CMDGGOBGSA-N

Formula

C14H22O

SMILES

CC(=O)C=CC1=C(C)CCC(C)C1(C)C

Molecular Weight¹

206.32

CAS

79-70-9

Other Names

• «beta»-Irone
• 6-Methyl-«beta»-ionone
• «beta»-Methylionone
• 2-Methyl-«beta»-ionone
• beta-Irone
• «beta»-Ionone, 6-methyl-
• NSC 402758
• 4-(2,6,6-Trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one
• 4-(2,5,6,6-tetramethyl-1-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.
• 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°	40.25	kJ/mol	Joback Calculated Property
ΔfH°gas	-243.59	kJ/mol	Joback Calculated Property
ΔfusH°	20.87	kJ/mol	Joback Calculated Property
ΔvapH°	54.05	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	2021.76	kPa	Joback Calculated Property
Inp	[1519.00; 1583.40]
Inp	1566.00		NIST
Inp	1519.00		NIST
Inp	1583.40		NIST
Tboil	601.99	K	Joback Calculated Property
Tc	817.25	K	Joback Calculated Property
Tfus	345.23	K	Joback Calculated Property
Vc	0.722	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[489.38; 589.67]	J/mol×K	[601.99; 817.25]
Cp,gas	489.38	J/mol×K	601.99	Joback Calculated Property
Cp,gas	508.25	J/mol×K	637.87	Joback Calculated Property
Cp,gas	526.10	J/mol×K	673.74	Joback Calculated Property
Cp,gas	543.05	J/mol×K	709.62	Joback Calculated Property
Cp,gas	559.21	J/mol×K	745.50	Joback Calculated Property
Cp,gas	574.71	J/mol×K	781.37	Joback Calculated Property
Cp,gas	589.67	J/mol×K	817.25	Joback Calculated Property
ΔvapH	72.10	kJ/mol	310.50	NIST

Similar Compounds

Find more compounds similar to 3-Buten-2-one, 4-(2,5,6,6-tetramethyl-1-cyclohexen-1-yl)-.

Sources

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

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