Chemical Properties of Brigalow ketol, TMS

InChI

InChI=1S/C15H20O3/c1-10(2)8-13(16)14-11(3)4-6-15(14,17)12-5-7-18-9-12/h5,7-9,11,14,17H,4,6H2,1-3H3

InChI Key

MZISRFGDZVZINJ-UHFFFAOYSA-N

Formula

C15H20O3

SMILES

CC(C)=CC(=O)C1C(C)CCC1(O)c1ccoc1

Molecular Weight¹

248.32

• log₁₀WS : Log10 of Water solubility in mol/l.
• 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
log10WS	-7.75		Crippen Calculated Property
logPoct/wat	3.049		Crippen Calculated Property
McVol	200.900	ml/mol	McGowan Calculated Property
Inp	[1768.00; 1768.00]
Inp	1768.00		NIST
Inp	1768.00		NIST

Similar Compounds

Find more compounds similar to Brigalow ketol, TMS.

Sources

• Crippen Method
• Crippen Method
• McGowan Method
• NIST Webbook

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