Chemical Properties of 2-Cyclohexen-1-one, 4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl- (CAS 34318-21-3)

InChI

InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,10,12,14H,8H2,1-4H3/b6-5+

InChI Key

MDCGEAGEQVMWPE-AATRIKPKSA-N

Formula

C13H20O2

SMILES

CC1=CC(=O)CC(C)(C)C1C=CC(C)O

Molecular Weight¹

208.30

CAS

34318-21-3

Other Names

• 3-Oxo-«alpha»-ionol
• 4-(3-Hydroxy-1-butenyl)-3,5,5-trimethyl-2-cyclohexen-1-one
• 4-(3-Hydroxybut-1-enyl)-3,5,5-trimethylcyclohex-2-en-1-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°	-91.47	kJ/mol	Joback Calculated Property
ΔfH°gas	-394.11	kJ/mol	Joback Calculated Property
ΔfusH°	17.14	kJ/mol	Joback Calculated Property
ΔvapH°	64.95	kJ/mol	Joback Calculated Property
log10WS	-3.04		Crippen Calculated Property
logPoct/wat	2.485		Crippen Calculated Property
McVol	182.010	ml/mol	McGowan Calculated Property
Pc	2400.57	kPa	Joback Calculated Property
Inp	[1611.00; 1682.00]
Inp	1631.00		NIST
Inp	1646.90		NIST
Inp	1632.00		NIST
Inp	1629.00		NIST
Inp	1627.00		NIST
Inp	1630.00		NIST
Inp	1656.00		NIST
Inp	1660.00		NIST
Inp	Outlier 1682.00		NIST
Inp	1611.00		NIST
Inp	1668.00		NIST
Inp	1645.00		NIST
Inp	1648.00		NIST
Inp	1665.00		NIST
Inp	1648.00		NIST
I	[2608.00; 2677.00]
I	2640.00		NIST
I	2667.00		NIST
I	2651.00		NIST
I	2629.00		NIST
I	2629.00		NIST
I	2608.00		NIST
I	2608.00		NIST
I	2625.00		NIST
I	2656.00		NIST
I	2626.00		NIST
I	2637.00		NIST
I	2643.00		NIST
I	2658.00		NIST
I	2651.00		NIST
I	2651.00		NIST
I	2651.00		NIST
I	2651.00		NIST
I	2615.00		NIST
I	2623.00		NIST
I	2627.00		NIST
I	2650.00		NIST
I	2618.00		NIST
I	2625.00		NIST
I	2657.00		NIST
I	2639.00		NIST
I	Outlier 2677.00		NIST
I	2637.00		NIST
I	2637.00		NIST
I	2644.00		NIST
I	2627.00		NIST
Tboil	679.82	K	Joback Calculated Property
Tc	891.27	K	Joback Calculated Property
Tfus	385.55	K	Joback Calculated Property
Vc	0.679	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[513.02; 601.88]	J/mol×K	[679.82; 891.27]
Cp,gas	513.02	J/mol×K	679.82	Joback Calculated Property
Cp,gas	529.35	J/mol×K	715.06	Joback Calculated Property
Cp,gas	544.95	J/mol×K	750.30	Joback Calculated Property
Cp,gas	559.91	J/mol×K	785.55	Joback Calculated Property
Cp,gas	574.32	J/mol×K	820.79	Joback Calculated Property
Cp,gas	588.28	J/mol×K	856.03	Joback Calculated Property
Cp,gas	601.88	J/mol×K	891.27	Joback Calculated Property

Similar Compounds

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

Sources

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

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.