| CAS Number | 4386-07-6 |
| Catalog Number | AG01ADAT(AGN-PC-0RS2EF) |
| Chemical Name | 2-Cyano-2-ethylbutanoic acid |
| IUPAC Name | 2-cyano-2-ethylbutanoic acid |
| InChI | InChI=1S/C7H11NO2/c1-3-7(4-2,5-8)6(9)10/h3-4H2,1-2H3,(H,9,10) |
| InChI Key | UXZGCSZDLSBANM-UHFFFAOYSA-N |
| MDL Number | MFCD00152061 |
| Molecular Formula | C7H11NO2 |
| Molecular Weight | 141.1677 |
| SMILES | CCC(CC)(C#N)C(O)=O |
| Synonyms | 2-cyano-2-ethylbutanoic acid,
4386-07-6,
SCHEMBL1341696,
ZINC39234907,
AKOS010824047,
|
| Complexity | 173 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 141.079g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 141.17g/mol |
| Monoisotopic Mass | 141.079g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 61.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number