| CAS Number | 59896-39-8 |
| Catalog Number | AG003TGS(AGN-PC-0BI384) |
| Chemical Name | OCTANOIC ACID, 3-HYDROXY-6-METHYL- |
| 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 |
| MDL Number | MFCD24515959 |
| Molecular Formula | C9H18O3 |
| Molecular Weight | 174.2374 |
| SMILES | OC(CC(=O)O)CCC(CC)C |
| Synonyms | 3-hydroxy-6-methyloctanoic acid,
59896-39-8,
Octanoic acid, 3-hydroxy-6-methyl-,
SCHEMBL667730,
3-Hydroxy-6-methyl-octanoic acid,
KS-000001XE,
MFCD24515959,
AKOS028108232,
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| 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 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number