| CAS Number | 65199-69-1 |
| Catalog Number | AG01ANFU(AGN-PC-0NJ12A) |
| Chemical Name | 4-Methylpent-2-ynoic acid |
| IUPAC Name | 4-methylpent-2-ynoic acid |
| InChI | InChI=1S/C6H8O2/c1-5(2)3-4-6(7)8/h5H,1-2H3,(H,7,8) |
| InChI Key | RQIRASYNLSFTIG-UHFFFAOYSA-N |
| MDL Number | MFCD12973971 |
| Molecular Formula | C6H8O2 |
| Molecular Weight | 112.1265 |
| SMILES | CC(C)C#CC(O)=O |
| Synonyms | 4-methyl-2-pentynoic acid,
4-methylpent-2-ynoic acid,
65199-69-1,
SCHEMBL1444571,
RQIRASYNLSFTIG-UHFFFAOYSA-N,
ZINC44559955,
AKOS006379372,
Z2236735384,
|
| Complexity | 144 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 112.052g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 112.128g/mol |
| Monoisotopic Mass | 112.052g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 37.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number