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113412-12-7 | 2,3,5-Heptanetrione, 7-phenyl-
CAS No: 113412-12-7 Catalog No: AG0008HZ MDL No:
Product Description
Catalog Number:
AG0008HZ
Chemical Name:
2,3,5-Heptanetrione, 7-phenyl-
CAS Number:
113412-12-7
Molecular Formula:
C13H14O3
Molecular Weight:
218.2485
IUPAC Name:
7-phenylheptane-2,3,5-trione
InChI:
InChI=1S/C13H14O3/c1-10(14)13(16)9-12(15)8-7-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3
InChI Key:
GKGMYJIEWPDIJJ-UHFFFAOYSA-N
SMILES:
O=C(CC(=O)C(=O)C)CCc1ccccc1
Properties
Complexity:
275
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
218.094g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
218.252g/mol
Monoisotopic Mass:
218.094g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
51.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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