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100847-96-9 | Benzenehexanoic acid, 4-methyl-ε-oxo-
CAS No: 100847-96-9 Catalog No: AG00030S MDL No:MFCD01320048
Product Description
Catalog Number:
AG00030S
Chemical Name:
Benzenehexanoic acid, 4-methyl-ε-oxo-
CAS Number:
100847-96-9
Molecular Formula:
C13H16O3
Molecular Weight:
220.2643
MDL Number:
MFCD01320048
IUPAC Name:
6-(4-methylphenyl)-6-oxohexanoic acid
InChI:
InChI=1S/C13H16O3/c1-10-6-8-11(9-7-10)12(14)4-2-3-5-13(15)16/h6-9H,2-5H2,1H3,(H,15,16)
InChI Key:
YCOBHSWQEIQSDB-UHFFFAOYSA-N
SMILES:
O=C(c1ccc(cc1)C)CCCCC(=O)O
Properties
Complexity:
240
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
220.11g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
220.268g/mol
Monoisotopic Mass:
220.11g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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