| CAS Number | 40888-14-0 |
| Catalog Number | AG003HNB(AGN-PC-0NKZJL) |
| Chemical Name | 2-Methyl-4-(O-Tolyl)But-3-Yn-2-Ol |
| IUPAC Name | 2-methyl-4-(2-methylphenyl)but-3-yn-2-ol |
| InChI | InChI=1S/C12H14O/c1-10-6-4-5-7-11(10)8-9-12(2,3)13/h4-7,13H,1-3H3 |
| InChI Key | ZVFBFIMYVLBIHJ-UHFFFAOYSA-N |
| MDL Number | MFCD13195741 |
| Molecular Formula | C12H14O |
| Molecular Weight | 174.2390 |
| SMILES | Cc1ccccc1C#CC(O)(C)C |
| Synonyms | 40888-14-0,
2-Methyl-4-o-tolylbut-3-yn-2-ol,
2-Methyl-4-(o-tolyl)but-3-yn-2-ol,
2-Methyl-4-(2-methylphenyl)but-3-yn-2-ol,
ACMC-209jhf,
SCHEMBL14268119,
CTK4I3950,
DTXSID40578753,
ANW-29521,
MFCD13195741,
ZINC44831383,
AKOS006336749,
AJ-110157,
TR-036740,
2-methyl-4-(2-methylphenyl)-3-butyn-2-ol,
V5828,
2-Methyl-4-(2-methylphenyl)-3-butyne-2-ol,
K-8691,
I14-25184,
C12H14O,
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| Complexity | 228 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 174.104g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 1 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 174.243g/mol |
| Monoisotopic Mass | 174.104g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 20.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number