Chemical Properties of 2H-Pyran-3-ol, tetrahydro-2,2,6-trimethyl-6-(4-methyl-3-cyclohexen-1-yl)-, [3S-[3«alpha»,6«alpha»(R*)]]- (CAS 22567-36-8)

InChI

InChI=1S/C15H26O2/c1-11-5-7-12(8-6-11)15(4)10-9-13(16)14(2,3)17-15/h5,12-13,16H,6-10H2,1-4H3/t12?,13-,15-/m1/s1

InChI Key

WJHRAVIQWFQMKF-JYRZLJSNSA-N

Formula

C15H26O2

SMILES

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

Molecular Weight¹

238.37

CAS

22567-36-8

Other Names

• (3S,6S)-2,2,6-Trimethyl-6-((S)-4-methylcyclohex-3-en-1-yl)tetrahydro-2H-pyran-3-ol
• Bisabolol oxide A
• 2,2,6-Trimethyl-6-(4-methyl-3-cyclohexen-1-yl)tetrahydro-2H-pyran-3-ol-, (-)-
• «alpha»-Bisabolol oxide
• «alpha»-Bisabolol oxide A
• Bisabolol oxide I
• (3S-(3«alpha»,6«alpha»(R*)))-Tetrahydro-2,2,6-trimethyl-6-(4-methyl-3-cyclohexen-1-yl)-2H-pyran-3-ol
• Bisaboloxide A
• (-)-«alpha»-Bisabolol 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°	20.72	kJ/mol	Joback Calculated Property
logPoct/wat	3.441		Crippen Calculated Property
McVol	207.930	ml/mol	McGowan Calculated Property
Inp	[1672.00; 1758.80]
Inp	1758.80		NIST
Inp	Outlier 1672.00		NIST
Inp	1744.00		NIST
Inp	1746.00		NIST
Inp	1734.00		NIST
Inp	1730.00		NIST
Inp	1698.00		NIST
Inp	1702.00		NIST
Inp	1702.00		NIST
Inp	1702.00		NIST
Inp	1735.00		NIST
Inp	1735.00		NIST
I	[2359.00; 2400.00]
I	2400.00		NIST
I	2400.00		NIST
I	2359.00		NIST
I	2388.00		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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[634.18; 750.31]	J/mol×K	[696.31; 915.37]
Cp,gas	634.18	J/mol×K	696.31	Joback Calculated Property
Cp,gas	654.80	J/mol×K	732.82	Joback Calculated Property
Cp,gas	674.63	J/mol×K	769.33	Joback Calculated Property
Cp,gas	693.90	J/mol×K	805.84	Joback Calculated Property
Cp,gas	712.79	J/mol×K	842.35	Joback Calculated Property
Cp,gas	731.53	J/mol×K	878.86	Joback Calculated Property
Cp,gas	750.31	J/mol×K	915.37	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2H-Pyran-3-ol, tetrahydro-2,2,6-trimethyl-6-(4-methyl-3-cyclohexen-1-yl)-, [3S-[3«alpha»,6«alpha»(R*)]]-.

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.
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