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877-94-1 | 4-Penten-2-one, 5-phenyl-
CAS No: 877-94-1 Catalog No: AG004I7W MDL No:
Product Description
Catalog Number:
AG004I7W
Chemical Name:
4-Penten-2-one, 5-phenyl-
CAS Number:
877-94-1
Molecular Formula:
C11H12O
Molecular Weight:
160.2124
IUPAC Name:
5-phenylpent-4-en-2-one
InChI:
InChI=1S/C11H12O/c1-10(12)6-5-9-11-7-3-2-4-8-11/h2-5,7-9H,6H2,1H3
InChI Key:
RLHCQBFIHZBZMU-UHFFFAOYSA-N
SMILES:
CC(=O)CC=Cc1ccccc1
Properties
Complexity:
164
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
160.089g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
160.216g/mol
Monoisotopic Mass:
160.089g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
17.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.5
Literature
| Title | Journal |
|---|---|
| Competing isomerizations: a combined experimental/theoretical study of phenylpentenone isomerism. | The journal of physical chemistry. A 20060511 |
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