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119839-27-9 | Benzoic acid, 4-acetyl-, butyl ester
CAS No: 119839-27-9 Catalog No: AG000PR9 MDL No:
Product Description
Catalog Number:
AG000PR9
Chemical Name:
Benzoic acid, 4-acetyl-, butyl ester
CAS Number:
119839-27-9
Molecular Formula:
C13H16O3
Molecular Weight:
220.2643
IUPAC Name:
butyl 4-acetylbenzoate
InChI:
InChI=1S/C13H16O3/c1-3-4-9-16-13(15)12-7-5-11(6-8-12)10(2)14/h5-8H,3-4,9H2,1-2H3
InChI Key:
FZEZLPRNCLZMLN-UHFFFAOYSA-N
SMILES:
CCCCOC(=O)c1ccc(cc1)C(=O)C
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:
0
Isotope Atom Count:
0
Molecular Weight:
220.268g/mol
Monoisotopic Mass:
220.11g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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