| CAS Number | 86101-49-7 |
| Catalog Number | AG01A4ES(AGN-PC-00L2LP) |
| Chemical Name | methyl 2,2-dimethylpent-4-ynoate |
| IUPAC Name | methyl 2,2-dimethylpent-4-ynoate |
| InChI | InChI=1S/C8H12O2/c1-5-6-8(2,3)7(9)10-4/h1H,6H2,2-4H3 |
| InChI Key | NRPMIZFGLVJJOU-UHFFFAOYSA-N |
| MDL Number | MFCD24842757 |
| Molecular Formula | C8H12O2 |
| Molecular Weight | 140.1797 |
| SMILES | COC(C(CC#C)(C)C)=O |
| Synonyms | methyl 2,2-dimethylpent-4-ynoate,
86101-49-7,
SCHEMBL1316720,
NRPMIZFGLVJJOU-UHFFFAOYSA-N,
ZINC39403403,
NE32314,
2,2-dimethyl-pent-4-ynoic acid methyl ester,
F2147-6077,
|
| Complexity | 171 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 140.084g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 140.182g/mol |
| Monoisotopic Mass | 140.084g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 26.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number