| CAS Number | 74064-82-7 |
| Catalog Number | AG008P6C(AGN-PC-008TJQ) |
| Chemical Name | 2-methylpent-4-ynoic acid |
| IUPAC Name | 2-methylpent-4-ynoic acid |
| InChI | InChI=1S/C6H8O2/c1-3-4-5(2)6(7)8/h1,5H,4H2,2H3,(H,7,8) |
| InChI Key | MUIUIMCXQOKXTL-UHFFFAOYSA-N |
| MDL Number | MFCD19228215 |
| Molecular Formula | C6H8O2 |
| Molecular Weight | 112.1265 |
| SMILES | CC(C(O)=O)CC#C |
| Synonyms | 2-methylpent-4-ynoic acid,
74064-82-7,
4-Pentynoic acid, 2-methyl-,
2-methyl-4-pentynoic acid,
SCHEMBL1649523,
CTK2H0658,
DTXSID90552548,
AKOS006380510,
NE55688,
F8887-8069,
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| Complexity | 129 |
| 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 | 2 |
| Topological Polar Surface Area | 37.3A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.9 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number