Chemical Properties of 2-Cyclohexen-1-one, 3-(3-hydroxybutyl)-2,4,4-trimethyl- (CAS 27185-79-1)

InChI

InChI=1S/C13H22O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h9,14H,5-8H2,1-4H3

InChI Key

KNHUHSLRIKTCIY-UHFFFAOYSA-N

Formula

C13H22O2

SMILES

CC1=C(CCC(C)O)C(C)(C)CCC1=O

Molecular Weight¹

210.31

CAS

27185-79-1

Other Names

• 4-(2,6,6-Trimethyl-3-oxo-cyclohex-1-en-1-yl)but-3-en-2-ol
• 4-Oxo-7,8-dihydro-«beta»-ionol
• Dihydro-3-oxo-«beta»-ionol

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	15.48	kJ/mol	Joback Calculated Property
logPoct/wat	2.853		Crippen Calculated Property
McVol	186.310	ml/mol	McGowan Calculated Property
Inp	[1726.00; 1726.00]
Inp	1726.00		NIST
Inp	1726.00		NIST
Ip	[2660.00; 2711.00]
Ip	2694.00		NIST
Ip	2672.00		NIST
Ip	2660.00		NIST
Ip	2694.00		NIST
Ip	2711.00		NIST
Ip	2694.00		NIST
Ip	2711.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[256.40; 663.37]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-4.81080e+01
Coefficient B			1.34948e+00
Coefficient C			-9.39800e-04
Coefficient D			3.01800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	256.40	J/mol×K	273.00	Calculated Property
Cp,gas	325.05	J/mol×K	353.78	Calculated Property
Cp,gas	385.61	J/mol×K	434.56	Calculated Property
Cp,gas	439.05	J/mol×K	515.33	Calculated Property
Cp,gas	486.30	J/mol×K	596.11	Calculated Property
Cp,gas	528.34	J/mol×K	676.89	Calculated Property
Cp,gas	566.11	J/mol×K	757.67	Calculated Property
Cp,gas	600.57	J/mol×K	838.44	Calculated Property
Cp,gas	632.67	J/mol×K	919.22	Calculated Property
Cp,gas	663.37	J/mol×K	1000.00	Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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