| CAS Number | 86101-48-6 |
| Catalog Number | AG00H3DH(AGN-PC-00L2LO) |
| Chemical Name | 2,2-dimethyl-4-Pentynoic acid |
| IUPAC Name | 2,2-dimethylpent-4-ynoic acid |
| InChI | InChI=1S/C7H10O2/c1-4-5-7(2,3)6(8)9/h1H,5H2,2-3H3,(H,8,9) |
| InChI Key | PAIIPYZZHKTSKK-UHFFFAOYSA-N |
| MDL Number | MFCD19228208 |
| Molecular Formula | C7H10O2 |
| Molecular Weight | 126.1531 |
| SMILES | CC(C)(CC#C)C(=O)O |
| Synonyms | 2,2-dimethylpent-4-ynoic acid,
86101-48-6,
2,2-dimethyl-4-pentynoic acid,
SCHEMBL3047206,
ZINC39403402,
AKOS006380134,
NE33042,
FT-0760580,
F8881-1591,
|
| Complexity | 159 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 126.068g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 126.155g/mol |
| Monoisotopic Mass | 126.068g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 37.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number