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13893-97-5 | 1,3-Hexanedione, 5-methyl-1-phenyl-
CAS No: 13893-97-5 Catalog No: AG0019VC MDL No:MFCD06804446
Product Description
Catalog Number:
AG0019VC
Chemical Name:
1,3-Hexanedione, 5-methyl-1-phenyl-
CAS Number:
13893-97-5
Molecular Formula:
C13H16O2
Molecular Weight:
204.2649
MDL Number:
MFCD06804446
IUPAC Name:
5-methyl-1-phenylhexane-1,3-dione
InChI:
InChI=1S/C13H16O2/c1-10(2)8-12(14)9-13(15)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChI Key:
XVTWRQCEQFDSBK-UHFFFAOYSA-N
SMILES:
CC(CC(=O)CC(=O)c1ccccc1)C
Properties
Complexity:
225
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
204.115g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
204.269g/mol
Monoisotopic Mass:
204.115g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
34.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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