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59896-39-8 | Octanoic acid, 3-hydroxy-6-methyl-
CAS No: 59896-39-8 Catalog No: AG003TGS MDL No:MFCD24515959
Product Description
Catalog Number:
AG003TGS
Chemical Name:
Octanoic acid, 3-hydroxy-6-methyl-
CAS Number:
59896-39-8
Molecular Formula:
C9H18O3
Molecular Weight:
174.2374
MDL Number:
MFCD24515959
IUPAC Name:
3-hydroxy-6-methyloctanoic acid
InChI:
InChI=1S/C9H18O3/c1-3-7(2)4-5-8(10)6-9(11)12/h7-8,10H,3-6H2,1-2H3,(H,11,12)
InChI Key:
CKOHYUUVZVLYIP-UHFFFAOYSA-N
SMILES:
CC(CC)CCC(CC(=O)O)O
Properties
Complexity:
134
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
174.126g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
174.24g/mol
Monoisotopic Mass:
174.126g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
57.5A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
Literature
| Title | Journal |
|---|---|
| Isolation and structural characterization of polymyxin B components. | Journal of chromatography. A 20010406 |
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