Chemical Properties of (S)-2,2,6-Trimethyl-6-((S)-4-methylcyclohex-3-en-1-yl)dihydro-2H-pyran-3(4H)-one (CAS 22567-38-0)

InChI

InChI=1S/C15H24O2/c1-11-5-7-12(8-6-11)15(4)10-9-13(16)14(2,3)17-15/h5,12H,6-10H2,1-4H3/t12-,15+/m0/s1

InChI Key

MJWZYBQLHJQQJJ-SWLSCSKDSA-N

Formula

C15H24O2

SMILES

CC1=CCC(C2(C)CCC(=O)C(C)(C)O2)CC1

Molecular Weight¹

236.35

CAS

22567-38-0

Other Names

• 2H-Pyran-3(4H)-one, dihydro-2,2,6-trimethyl-6-(4-methyl-3-cyclohexen-1-yl)-, [S-(R*,R*)]-
• (-)-«alpha»-Bisabolonoxide
• Bisabolone oxide A
• «alpha»-Bisabolone oxide A
• [S-(R*,R*)]-dihydro-2,2,6-trimethyl-6-(4-methyl-3-cyclohexen-1-yl)-2H-pyran-3(4H)-one
• Bisabolon oxide A

• 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 : Polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	15.07	kJ/mol	Joback Calculated Property
logPoct/wat	3.650		Crippen Calculated Property
McVol	203.630	ml/mol	McGowan Calculated Property
Inp	[1657.00; 1679.00]
Inp	1679.00		NIST
Inp	1670.00		NIST
Inp	1657.00		NIST
Inp	1657.00		NIST
I	[2158.00; 2158.00]
I	2158.00		NIST
I	2158.00		NIST
I	2158.00		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	[261.67; 768.97]	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			-1.60170e+02
Coefficient B			1.94358e+00
Coefficient C			-1.62634e-03
Coefficient D			6.11900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	261.67	J/mol×K	273.00	Calculated Property
Cp,gas	350.97	J/mol×K	353.78	Calculated Property
Cp,gas	427.52	J/mol×K	434.56	Calculated Property
Cp,gas	493.26	J/mol×K	515.33	Calculated Property
Cp,gas	550.12	J/mol×K	596.11	Calculated Property
Cp,gas	600.04	J/mol×K	676.89	Calculated Property
Cp,gas	644.94	J/mol×K	757.67	Calculated Property
Cp,gas	686.78	J/mol×K	838.44	Calculated Property
Cp,gas	727.48	J/mol×K	919.22	Calculated Property
Cp,gas	768.97	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to (S)-2,2,6-Trimethyl-6-((S)-4-methylcyclohex-3-en-1-yl)dihydro-2H-pyran-3(4H)-one.

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.
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