Chemical Properties of Dehydroelsholtzia ketone (CAS 6138-88-1)

InChI

InChI=1S/C10H12O2/c1-7(2)6-9(11)10-8(3)4-5-12-10/h4-6H,1-3H3

InChI Key

XWFVDCOWPBJQFH-UHFFFAOYSA-N

Formula

C10H12O2

SMILES

CC(C)=CC(=O)c1occc1C

Molecular Weight¹

164.20

CAS

6138-88-1

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

Physical Properties

Property	Value	Unit	Source
log10WS	-7.45		Crippen Calculated Property
logPoct/wat	2.737		Crippen Calculated Property
McVol	135.440	ml/mol	McGowan Calculated Property
Inp	[1275.00; 1306.10]
Inp	1306.10		NIST
Inp	1298.00		NIST
Inp	1287.00		NIST
Inp	1275.00		NIST
I	1884.00		NIST

Similar Compounds

Find more compounds similar to Dehydroelsholtzia ketone.

Sources

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

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