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14112-98-2 | Octanoic acid, 7-oxo-
CAS No: 14112-98-2 Catalog No: AG001FZ0 MDL No:MFCD00075271
Product Description
Catalog Number:
AG001FZ0
Chemical Name:
Octanoic acid, 7-oxo-
CAS Number:
14112-98-2
Molecular Formula:
C8H14O3
Molecular Weight:
158.1950
MDL Number:
MFCD00075271
IUPAC Name:
7-oxooctanoic acid
InChI:
InChI=1S/C8H14O3/c1-7(9)5-3-2-4-6-8(10)11/h2-6H2,1H3,(H,10,11)
InChI Key:
OSAHCBHKCKPJGI-UHFFFAOYSA-N
SMILES:
CC(=O)CCCCCC(=O)O
EC Number:
237-967-5
Properties
Complexity:
140
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
158.094g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
158.197g/mol
Monoisotopic Mass:
158.094g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6
Literature
| Title | Journal |
|---|---|
| Triacetone triperoxide (TATP): hapten design and development of antibodies. | Langmuir : the ACS journal of surfaces and colloids 20101005 |
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