Chemical Properties of 2-Cyclohexen-1-one, 2,4,4-trimethyl-3-(3-oxo-1-butenyl)- (CAS 27185-77-9)

InChI

InChI=1S/C13H18O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-6H,7-8H2,1-4H3/b6-5+

InChI Key

OBHGOXFSRVNKBS-AATRIKPKSA-N

Formula

C13H18O2

SMILES

CC(=O)C=CC1=C(C)C(=O)CCC1(C)C

Molecular Weight¹

206.28

CAS

27185-77-9

Other Names

• 3-Keto-«beta»-ionone
• 2,4,4-Trimethyl-3-(3-oxo-1-butenyl)-2-cyclohexen-1-one
• 2-Cyclohexen-1-one, 2,4,4-trimethyl-3-(3-oxo-1-buten-1-yl)-
• 2,4,4-trimethyl-3-(3-oxo-1-butenyl)cyclohex-2-en-1-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).
• 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.
• 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	0.4345		Relay (1.0) Calculated Property
ΔfG°	-83.05	kJ/mol	Joback Calculated Property
ΔfH°gas	-338.70	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	16.72	kJ/mol	Joback Calculated Property
ΔvapH°	72.63	kJ/mol	Relay (1.0) Calculated Property
IE	8.56	eV	Relay (1.0) Calculated Property
log10WS	-2.48		Relay (1.0) Calculated Property
logPoct/wat	2.837		Crippen Calculated Property
McVol	177.710	ml/mol	McGowan Calculated Property
Pc	2356.49	kPa	Joback Calculated Property
Inp	[1661.00; 1661.00]
Inp	1661.00		NIST
Inp	1661.00		NIST
Tboil	541.17	K	Relay (1.0) Calculated Property
Tc	757.19	K	Relay (1.0) Calculated Property
Tfus	344.51	K	Relay (1.0) Calculated Property
Vc	0.601	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[468.71; 561.29]	J/mol×K	[651.60; 883.18]
Cp,gas	468.71	J/mol×K	651.60	Joback Calculated Property
Cp,gas	485.89	J/mol×K	690.20	Joback Calculated Property
Cp,gas	502.22	J/mol×K	728.79	Joback Calculated Property
Cp,gas	517.81	J/mol×K	767.39	Joback Calculated Property
Cp,gas	532.78	J/mol×K	805.99	Joback Calculated Property
Cp,gas	547.23	J/mol×K	844.58	Joback Calculated Property
Cp,gas	561.29	J/mol×K	883.18	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-Cyclohexen-1-one, 2,4,4-trimethyl-3-(3-oxo-1-butenyl)-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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