| CAS Number | 771510-15-7 |
| Catalog Number | AG00GA21(AGN-PC-086JCT) |
| Chemical Name | 2-Formyl-3-methylbutanenitrile |
| IUPAC Name | 2-formyl-3-methylbutanenitrile |
| InChI | InChI=1S/C6H9NO/c1-5(2)6(3-7)4-8/h4-6H,1-2H3 |
| InChI Key | WBMMJHMFZQJKNC-UHFFFAOYSA-N |
| MDL Number | MFCD14621602 |
| Molecular Formula | C6H9NO |
| Molecular Weight | 111.1418 |
| SMILES | CC(C(C#N)C=O)C |
| Synonyms | 2-FORMYL-3-METHYLBUTANENITRILE,
771510-15-7,
2-Formyl-3-methyl-butyronitrile,
345581-33-1,
2-formyl-3-methyl-butanenitrile,
SCHEMBL599404,
CTK8D3979,
WBMMJHMFZQJKNC-UHFFFAOYSA-N,
MFCD14621602,
AKOS010568149,
AS-41752,
DB-075241,
TC-069751,
FT-0727809,
X-3718,
|
| Complexity | 120 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 111.068g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 111.144g/mol |
| Monoisotopic Mass | 111.068g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 40.9A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number