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4023-79-4 | 1-(p-Tolyl)butane-1,3-dione
CAS No: 4023-79-4 Catalog No: AG003AAM MDL No:MFCD00068483
Product Description
Catalog Number:
AG003AAM
Chemical Name:
1-(p-Tolyl)butane-1,3-dione
CAS Number:
4023-79-4
Molecular Formula:
C11H12O2
Molecular Weight:
176.2118
MDL Number:
MFCD00068483
IUPAC Name:
1-(4-methylphenyl)butane-1,3-dione
InChI:
InChI=1S/C11H12O2/c1-8-3-5-10(6-4-8)11(13)7-9(2)12/h3-6H,7H2,1-2H3
InChI Key:
QJRMUROMTUDYAH-UHFFFAOYSA-N
SMILES:
CC(=O)CC(=O)c1ccc(cc1)C
Properties
Complexity:
200
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
176.084g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
176.215g/mol
Monoisotopic Mass:
176.084g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
34.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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