Chemical Properties of 2-Cyclohexen-1-one, 4-(3-hydroxybutyl)-3,5,5-trimethyl- (CAS 36151-02-7)

InChI

InChI=1S/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h7,10,12,14H,5-6,8H2,1-4H3

InChI Key

UEEJDIUOCUCVHN-UHFFFAOYSA-N

Formula

C13H22O2

SMILES

CC1=CC(=O)CC(C)(C)C1CCC(C)O

Molecular Weight¹

210.31

CAS

36151-02-7

Other Names

• 3-Oxo-7,8-dihydro-«alpha»-ionol
• Blumenol C
• 2-Cyclohexen-1-one, 4-[(3R)-3-hydroxybutyl]-3,5,5-trimethyl-, (4R)-
• (9R)-9-Hydroxy-4-megastigmen-3-one
• 4-(3-hydroxybutyl)-3,5,5-trimethylcyclohex-2-en-1-one

• 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°	16.94	kJ/mol	Joback Calculated Property
logPoct/wat	2.709		Crippen Calculated Property
McVol	186.310	ml/mol	McGowan Calculated Property
Inp	[1668.00; 1745.00]
Inp	1713.00		NIST
Inp	1668.00		NIST
Inp	1709.70		NIST
Inp	1731.00		NIST
Inp	1745.00		NIST
Ip	[2694.00; 2732.00]
Ip	2732.00		NIST
Ip	2726.00		NIST
Ip	2704.00		NIST
Ip	Outlier 2694.00		NIST
Ip	2726.00		NIST
Ip	2730.00		NIST
Ip	2730.00		NIST
Ip	2725.00		NIST
Ip	2732.00		NIST
Ip	2730.00		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	[256.11; 673.07]	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			-5.64680e+01
Coefficient B			1.38248e+00
Coefficient C			-9.51440e-04
Coefficient D			2.98500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	256.11	J/mol×K	273.00	Calculated Property
Cp,gas	326.76	J/mol×K	353.78	Calculated Property
Cp,gas	389.12	J/mol×K	434.56	Calculated Property
Cp,gas	444.15	J/mol×K	515.33	Calculated Property
Cp,gas	492.78	J/mol×K	596.11	Calculated Property
Cp,gas	535.96	J/mol×K	676.89	Calculated Property
Cp,gas	574.64	J/mol×K	757.67	Calculated Property
Cp,gas	609.75	J/mol×K	838.44	Calculated Property
Cp,gas	642.25	J/mol×K	919.22	Calculated Property
Cp,gas	673.07	J/mol×K	1000.00	Calculated Property

Similar Compounds

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
These property values are available through the Cheméo API. A free account gives you an access key.