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1771-65-9 | Benzenebutanoic acid, α-methyl-γ-oxo-
CAS No: 1771-65-9 Catalog No: AG00253Z MDL No:
Product Description
Catalog Number:
AG00253Z
Chemical Name:
Benzenebutanoic acid, α-methyl-γ-oxo-
CAS Number:
1771-65-9
Molecular Formula:
C11H12O3
Molecular Weight:
192.2112
IUPAC Name:
2-methyl-4-oxo-4-phenylbutanoic acid
InChI:
InChI=1S/C11H12O3/c1-8(11(13)14)7-10(12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,14)
InChI Key:
ICXWGAZLLKCSAT-UHFFFAOYSA-N
SMILES:
CC(C(=O)O)CC(=O)c1ccccc1
Properties
Complexity:
217
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
192.079g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
192.214g/mol
Monoisotopic Mass:
192.079g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
Literature
| Title | Journal |
|---|---|
| rac-3-Benzoyl-2-methylpropionic acid and its organic salts: possibilities of Yang photocyclization in crystals. | Acta crystallographica. Section C, Crystal structure communications 20080801 |
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