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1453-06-1 | Benzenebutanoic acid, 2,5-dimethyl-
CAS No: 1453-06-1 Catalog No: AG001KS1 MDL No:MFCD00021781
Product Description
Catalog Number:
AG001KS1
Chemical Name:
Benzenebutanoic acid, 2,5-dimethyl-
CAS Number:
1453-06-1
Molecular Formula:
C12H16O2
Molecular Weight:
192.2542
MDL Number:
MFCD00021781
IUPAC Name:
4-(2,5-dimethylphenyl)butanoic acid
InChI:
InChI=1S/C12H16O2/c1-9-6-7-10(2)11(8-9)4-3-5-12(13)14/h6-8H,3-5H2,1-2H3,(H,13,14)
InChI Key:
XNTQOUBHYSKYOI-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1CCCC(=O)O)C
NSC Number:
63112
Properties
Complexity:
189
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
192.115g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
192.258g/mol
Monoisotopic Mass:
192.115g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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