Chemical Properties of atractylone (CAS 6989-21-5)

InChI

InChI=1S/C15H20O/c1-10-5-4-6-15(3)8-14-12(7-13(10)15)11(2)9-16-14/h9,13H,1,4-8H2,2-3H3

InChI Key

TYPSVDGIQAOBAD-UHFFFAOYSA-N

Formula

C15H20O

SMILES

C=C1CCCC2(C)Cc3occ(C)c3CC12

Molecular Weight¹

216.32

CAS

6989-21-5

Other Names

• Atractylon

• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
logPoct/wat	4.049		Crippen Calculated Property
McVol	182.600	ml/mol	McGowan Calculated Property
Inp	[1621.00; 1673.00]
Inp	1652.00		NIST
Inp	1669.30		NIST
Inp	1621.00		NIST
Inp	1655.00		NIST
Inp	1673.00		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.

Similar Compounds

Find more compounds similar to atractylone.

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
• McGowan Method
• NIST Webbook

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