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20895-66-3 | 1,2-Pentanedione, 1-phenyl-
CAS No: 20895-66-3 Catalog No: AG002JZM MDL No:
Product Description
Catalog Number:
AG002JZM
Chemical Name:
1,2-Pentanedione, 1-phenyl-
CAS Number:
20895-66-3
Molecular Formula:
C11H12O2
Molecular Weight:
176.2118
IUPAC Name:
1-phenylpentane-1,2-dione
InChI:
InChI=1S/C11H12O2/c1-2-6-10(12)11(13)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3
InChI Key:
PPUJONYIVOFJLM-UHFFFAOYSA-N
SMILES:
CCCC(=O)C(=O)c1ccccc1
Properties
Complexity:
190
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
176.084g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
176.215g/mol
Monoisotopic Mass:
176.084g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
34.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
Literature
| Title | Journal |
|---|---|
| Requirements for mammalian carboxylesterase inhibition by substituted ethane-1,2-diones. | Bioorganic & medicinal chemistry 20110801 |
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