| CAS Number | 59462-08-7 |
| Catalog Number | AG01AECT(AGN-PC-0NGHU0) |
| Chemical Name | 2-Cyano-2-methylbutanoic acid |
| IUPAC Name | 2-cyano-2-methylbutanoic acid |
| InChI | InChI=1S/C6H9NO2/c1-3-6(2,4-7)5(8)9/h3H2,1-2H3,(H,8,9) |
| InChI Key | BAURMQOZWYLEGX-UHFFFAOYSA-N |
| MDL Number | MFCD19228496 |
| Molecular Formula | C6H9NO2 |
| Molecular Weight | 127.1412 |
| SMILES | CCC(C(O)=O)(C#N)C |
| Synonyms | 2-cyano-2-methylbutanoic acid,
59462-08-7,
SCHEMBL4850151,
AKOS006381268,
Z2039477448,
|
| Complexity | 167 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 127.063g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 127.143g/mol |
| Monoisotopic Mass | 127.063g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 61.1A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number