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

• ω : Acentric Factor.
• 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).
• IE : Ionization energy (eV).
• 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
ω	0.5131		Relay (1.0) Calculated Property
ΔfG°	-104.69	kJ/mol	Joback Calculated Property
ΔfH°gas	-441.34	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	20.72	kJ/mol	Joback Calculated Property
ΔvapH°	93.25	kJ/mol	Relay (1.0) Calculated Property
IE	8.31	eV	Relay (1.0) Calculated Property
log10WS	-2.34		Relay (1.0) Calculated Property
logPoct/wat	3.441		Crippen Calculated Property
McVol	207.930	ml/mol	McGowan Calculated Property
Pc	2224.99	kPa	Joback 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
Tboil	587.89	K	Relay (1.0) Calculated Property
Tc	786.93	K	Relay (1.0) Calculated Property
Tfus	337.90	K	Relay (1.0) Calculated Property
Vc	0.755	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[634.07; 750.18]	J/mol×K	[696.11; 915.11]
Cp,gas	634.07	J/mol×K	696.11	Joback Calculated Property
Cp,gas	654.68	J/mol×K	732.61	Joback Calculated Property
Cp,gas	674.52	J/mol×K	769.11	Joback Calculated Property
Cp,gas	693.78	J/mol×K	805.61	Joback Calculated Property
Cp,gas	712.67	J/mol×K	842.11	Joback Calculated Property
Cp,gas	731.40	J/mol×K	878.61	Joback Calculated Property
Cp,gas	750.18	J/mol×K	915.11	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)
• 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.