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13145-56-7 | 1,4-Butanedione, 1,4-bis(4-methylphenyl)-
CAS No: 13145-56-7 Catalog No: AG000W85 MDL No:
Product Description
Catalog Number:
AG000W85
Chemical Name:
1,4-Butanedione, 1,4-bis(4-methylphenyl)-
CAS Number:
13145-56-7
Molecular Formula:
C18H18O2
Molecular Weight:
266.3343
IUPAC Name:
1,4-bis(4-methylphenyl)butane-1,4-dione
InChI:
InChI=1S/C18H18O2/c1-13-3-7-15(8-4-13)17(19)11-12-18(20)16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3
InChI Key:
GGUAZLKQABTGLB-UHFFFAOYSA-N
SMILES:
O=C(c1ccc(cc1)C)CCC(=O)c1ccc(cc1)C
Properties
Complexity:
297
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
266.131g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
266.34g/mol
Monoisotopic Mass:
266.131g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
34.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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