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88134-03-6 | Benzonitrile, 2-(acetyloxy)-5-heptyl-
CAS No: 88134-03-6 Catalog No: AG004HSL MDL No:
Product Description
Catalog Number:
AG004HSL
Chemical Name:
Benzonitrile, 2-(acetyloxy)-5-heptyl-
CAS Number:
88134-03-6
Molecular Formula:
C16H21NO2
Molecular Weight:
259.3434
IUPAC Name:
(2-cyano-4-heptylphenyl) acetate
InChI:
InChI=1S/C16H21NO2/c1-3-4-5-6-7-8-14-9-10-16(19-13(2)18)15(11-14)12-17/h9-11H,3-8H2,1-2H3
InChI Key:
YBPKYNVPSINWEO-UHFFFAOYSA-N
SMILES:
CCCCCCCc1ccc(c(c1)C#N)OC(=O)C
Properties
Complexity:
318
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
259.157g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
259.349g/mol
Monoisotopic Mass:
259.157g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
50.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9
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