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15545-98-9 | Hexanoic acid, 6-hydroxy-, butyl ester
CAS No: 15545-98-9 Catalog No: AG001NXC MDL No:
Product Description
Catalog Number:
AG001NXC
Chemical Name:
Hexanoic acid, 6-hydroxy-, butyl ester
CAS Number:
15545-98-9
Molecular Formula:
C10H20O3
Molecular Weight:
188.2640
IUPAC Name:
butyl 6-hydroxyhexanoate
InChI:
InChI=1S/C10H20O3/c1-2-3-9-13-10(12)7-5-4-6-8-11/h11H,2-9H2,1H3
InChI Key:
CEQMDSFVFKDZCR-UHFFFAOYSA-N
SMILES:
CCCCOC(=O)CCCCCO
Properties
Complexity:
123
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
188.141g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
188.267g/mol
Monoisotopic Mass:
188.141g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
Literature
| Title | Journal |
|---|---|
| Measurement of quetiapine and four quetiapine metabolites in human plasma by LC-MS/MS. | Biomedical chromatography : BMC 20120901 |
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