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16493-42-8 | Octanoic acid, 7-oxo-, methyl ester
CAS No: 16493-42-8 Catalog No: AG001V5Z MDL No:
Product Description
Catalog Number:
AG001V5Z
Chemical Name:
Octanoic acid, 7-oxo-, methyl ester
CAS Number:
16493-42-8
Molecular Formula:
C9H16O3
Molecular Weight:
172.2215
IUPAC Name:
methyl 7-oxooctanoate
InChI:
InChI=1S/C9H16O3/c1-8(10)6-4-3-5-7-9(11)12-2/h3-7H2,1-2H3
InChI Key:
NKWMLOXILABMHV-UHFFFAOYSA-N
SMILES:
COC(=O)CCCCCC(=O)C
Properties
Complexity:
152
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
172.11g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
172.224g/mol
Monoisotopic Mass:
172.11g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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