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100847-87-8 | Benzenehexanoic acid, 4-methyl-ε-oxo-, ethyl ester
CAS No: 100847-87-8 Catalog No: AG00030T MDL No:
Product Description
Catalog Number:
AG00030T
Chemical Name:
Benzenehexanoic acid, 4-methyl-ε-oxo-, ethyl ester
CAS Number:
100847-87-8
Molecular Formula:
C15H20O3
Molecular Weight:
248.3175
IUPAC Name:
ethyl 6-(4-methylphenyl)-6-oxohexanoate
InChI:
InChI=1S/C15H20O3/c1-3-18-15(17)7-5-4-6-14(16)13-10-8-12(2)9-11-13/h8-11H,3-7H2,1-2H3
InChI Key:
JVSBSBGJGZARQB-UHFFFAOYSA-N
SMILES:
CCOC(=O)CCCCC(=O)c1ccc(cc1)C
Properties
Complexity:
265
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
248.141g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
248.322g/mol
Monoisotopic Mass:
248.141g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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