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1469-95-0 | 1,3,5-Hexanetrione, 1-phenyl-
CAS No: 1469-95-0 Catalog No: AG001EFC MDL No:MFCD00839524
Product Description
Catalog Number:
AG001EFC
Chemical Name:
1,3,5-Hexanetrione, 1-phenyl-
CAS Number:
1469-95-0
Molecular Formula:
C12H12O3
Molecular Weight:
204.2219
MDL Number:
MFCD00839524
IUPAC Name:
1-phenylhexane-1,3,5-trione
InChI:
InChI=1S/C12H12O3/c1-9(13)7-11(14)8-12(15)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChI Key:
PWYYHTLZMQHPLP-UHFFFAOYSA-N
SMILES:
O=C(c1ccccc1)CC(=O)CC(=O)C
NSC Number:
40937
Properties
Complexity:
262
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
204.079g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
204.225g/mol
Monoisotopic Mass:
204.079g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
51.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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