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13901-86-5 | 1,4-Pentanedione, 1-(4-methylphenyl)-
CAS No: 13901-86-5 Catalog No: AG001A0W MDL No:
Product Description
Catalog Number:
AG001A0W
Chemical Name:
1,4-Pentanedione, 1-(4-methylphenyl)-
CAS Number:
13901-86-5
Molecular Formula:
C12H14O2
Molecular Weight:
190.2384
IUPAC Name:
1-(4-methylphenyl)pentane-1,4-dione
InChI:
InChI=1S/C12H14O2/c1-9-3-6-11(7-4-9)12(14)8-5-10(2)13/h3-4,6-7H,5,8H2,1-2H3
InChI Key:
XLZPBXOPDYGGLK-UHFFFAOYSA-N
SMILES:
CC(=O)CCC(=O)c1ccc(cc1)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:
1.6
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