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13988-65-3 | 1,3-Pentanedione, 4-methyl-1-phenyl-
CAS No: 13988-65-3 Catalog No: AG001BRE MDL No:
Product Description
Catalog Number:
AG001BRE
Chemical Name:
1,3-Pentanedione, 4-methyl-1-phenyl-
CAS Number:
13988-65-3
Molecular Formula:
C12H14O2
Molecular Weight:
190.2384
IUPAC Name:
4-methyl-1-phenylpentane-1,3-dione
InChI:
InChI=1S/C12H14O2/c1-9(2)11(13)8-12(14)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChI Key:
PXSUSKMUPNBDSO-UHFFFAOYSA-N
SMILES:
CC(C(=O)CC(=O)c1ccccc1)C
Properties
Complexity:
212
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
190.099g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
190.242g/mol
Monoisotopic Mass:
190.099g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
34.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
Literature
| Title | Journal |
|---|---|
| Bullatenone, 1,3-dione and sesquiterpene chemotypes of Lophomyrtus species. | Phytochemistry 20080401 |
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