Chemical Properties of 3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)- (CAS 14901-07-6)

InChI

InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+

InChI Key

PSQYTAPXSHCGMF-BQYQJAHWSA-N

Formula

C13H20O

SMILES

CC(=O)C=CC1=C(C)CCCC1(C)C

Molecular Weight¹

192.30

CAS

14901-07-6

Other Names

• 4-(2,6,6-Trimethyl-1-cyclohexenyl)-3-buten-2-one
• «beta»-Ionone
• «beta»-Cyclocitrylideneacetone
• Ionone, «beta»-
• 4-(2,6,6-Trimethyl-1-cyclohexen-l-yl)-3-buten-2-one
• 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one
• 4-(2,6,6-trimethyl-1-cyclohexene-1-yl)-3-buten-2-one
• 4-(2,6,6-Trimethylcyclohex-1-en-1-yl)but-3-en-2-one
• NSC 402758
• 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-2-one («beta»-ionone)
• «beta»-Ionene
• 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one

• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• 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_fH°_liquid : Liquid phase 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
ΔcH°liquid	-7760.50 ± 2.80	kJ/mol	NIST
ΔfG°	39.54	kJ/mol	Joback Calculated Property
ΔfH°gas	-202.61	kJ/mol	Joback Calculated Property
ΔfH°liquid	-213.40 ± 2.80	kJ/mol	NIST
ΔfusH°	17.21	kJ/mol	Joback Calculated Property
ΔvapH°	52.13	kJ/mol	Joback Calculated Property
log10WS	-3.90		Crippen Calculated Property
logPoct/wat	3.658		Crippen Calculated Property
McVol	176.140	ml/mol	McGowan Calculated Property
Pc	2278.41	kPa	Joback Calculated Property
Inp	[1486.00; 1496.00]
Inp	1488.40		NIST
Inp	1486.00		NIST
Inp	1493.00		NIST
Inp	1496.00		NIST
Inp	1493.00		NIST
Inp	1489.00		NIST
Inp	1486.00		NIST
Inp	1493.00		NIST
I	[1964.00; 1986.00]
I	1964.00		NIST
I	1986.00		NIST
I	1967.00		NIST
I	1975.00		NIST
Tboil	583.78	K	Joback Calculated Property
Tc	802.88	K	Joback Calculated Property
Tfus	338.20	K	Joback Calculated Property
Vc	0.666	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[437.25; 531.49]	J/mol×K	[583.78; 802.88]
Cp,gas	437.25	J/mol×K	583.78	Joback Calculated Property
Cp,gas	455.12	J/mol×K	620.30	Joback Calculated Property
Cp,gas	471.95	J/mol×K	656.81	Joback Calculated Property
Cp,gas	487.87	J/mol×K	693.33	Joback Calculated Property
Cp,gas	503.02	J/mol×K	729.85	Joback Calculated Property
Cp,gas	517.51	J/mol×K	766.36	Joback Calculated Property
Cp,gas	531.49	J/mol×K	802.88	Joback Calculated Property
ΔvapH	69.00	kJ/mol	312.50	NIST

Similar Compounds

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

Sources

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

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