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114837-81-9 | Benzoic acid, 3-(3-oxopropyl)-, ethyl ester
CAS No: 114837-81-9 Catalog No: AG000FBI MDL No:
Product Description
Catalog Number:
AG000FBI
Chemical Name:
Benzoic acid, 3-(3-oxopropyl)-, ethyl ester
CAS Number:
114837-81-9
Molecular Formula:
C12H14O3
Molecular Weight:
206.2378
IUPAC Name:
ethyl 3-(3-oxopropyl)benzoate
InChI:
InChI=1S/C12H14O3/c1-2-15-12(14)11-7-3-5-10(9-11)6-4-8-13/h3,5,7-9H,2,4,6H2,1H3
InChI Key:
WDQKDAROHNRPOX-UHFFFAOYSA-N
SMILES:
O=CCCc1cccc(c1)C(=O)OCC
Properties
Complexity:
213
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:
0
Isotope Atom Count:
0
Molecular Weight:
206.241g/mol
Monoisotopic Mass:
206.094g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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