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15880-03-2

15880-03-2 | Benzenebutanoic acid, 2,4-dimethyl-γ-oxo-

CAS No: 15880-03-2 Catalog No: AG001QVO MDL No:MFCD00020536

Product Description

Catalog Number:
AG001QVO
Chemical Name:
Benzenebutanoic acid, 2,4-dimethyl-γ-oxo-
CAS Number:
15880-03-2
Molecular Formula:
C12H14O3
Molecular Weight:
206.2378
MDL Number:
MFCD00020536
IUPAC Name:
4-(2,4-dimethylphenyl)-4-oxobutanoic acid
InChI:
InChI=1S/C12H14O3/c1-8-3-4-10(9(2)7-8)11(13)5-6-12(14)15/h3-4,7H,5-6H2,1-2H3,(H,14,15)
InChI Key:
JYLUOTCHTVZCDL-UHFFFAOYSA-N
SMILES:
OC(=O)CCC(=O)c1ccc(cc1C)C
NSC Number:
163163

Properties

Complexity:
247  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
206.094g/mol
Formal Charge:
0
Heavy Atom Count:
15  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
206.241g/mol
Monoisotopic Mass:
206.094g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8  

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