Chemical Properties of 2-Cyclohexen-1-one, 3,5,5-trimethyl-4-(3-oxobutyl)- (CAS 74233-41-3)

InChI

InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h7,12H,5-6,8H2,1-4H3

InChI Key

GSTVTHMQXVKNQF-UHFFFAOYSA-N

Formula

C13H20O2

SMILES

CC(=O)CCC1C(C)=CC(=O)CC1(C)C

Molecular Weight¹

208.30

CAS

74233-41-3

Other Names

• 3-Oxo-7,8-dihydro-«alpha»-ionone
• 3,5,5-trimethyl-4-(3-oxobutyl)cyclohex-2-en-1-one
• 3,5,5-Trimethyl-4-(3-oxobutyl)cyclohex-2-enone

• 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.
• 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°	-161.35	kJ/mol	Joback Calculated Property
ΔfH°gas	-466.40	kJ/mol	Joback Calculated Property
ΔfusH°	17.98	kJ/mol	Joback Calculated Property
ΔvapH°	55.45	kJ/mol	Joback Calculated Property
log10WS	-3.09		Crippen Calculated Property
logPoct/wat	2.917		Crippen Calculated Property
McVol	182.010	ml/mol	McGowan Calculated Property
Pc	2204.15	kPa	Joback Calculated Property
Inp	[1681.30; 1699.00]
Inp	1681.30		NIST
Inp	1682.00		NIST
Inp	1699.00		NIST
Inp	1682.00		NIST
Inp	1681.30		NIST
Tboil	637.79	K	Joback Calculated Property
Tc	859.23	K	Joback Calculated Property
Tfus	394.74	K	Joback Calculated Property
Vc	0.693	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[492.64; 590.72]	J/mol×K	[637.79; 859.23]
Cp,gas	492.64	J/mol×K	637.79	Joback Calculated Property
Cp,gas	510.97	J/mol×K	674.70	Joback Calculated Property
Cp,gas	528.39	J/mol×K	711.60	Joback Calculated Property
Cp,gas	544.99	J/mol×K	748.51	Joback Calculated Property
Cp,gas	560.85	J/mol×K	785.42	Joback Calculated Property
Cp,gas	576.07	J/mol×K	822.33	Joback Calculated Property
Cp,gas	590.72	J/mol×K	859.23	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-Cyclohexen-1-one, 3,5,5-trimethyl-4-(3-oxobutyl)-.

Sources

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

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