| CAS Number | 5075-33-2 |
| Catalog Number | AG00DC9P(AGN-PC-0L4QFH) |
| Chemical Name | 2-methylhex-3-yn-2-ol |
| IUPAC Name | 2-methylhex-3-yn-2-ol |
| InChI | InChI=1S/C7H12O/c1-4-5-6-7(2,3)8/h8H,4H2,1-3H3 |
| InChI Key | SPLYFWRRAFIWQH-UHFFFAOYSA-N |
| MDL Number | MFCD00046577 |
| Molecular Formula | C7H12O |
| Molecular Weight | 112.1696 |
| SMILES | CCC#CC(O)(C)C |
| Synonyms | 2-Methyl-3-hexyn-2-ol,
5075-33-2,
2-methylhex-3-yn-2-ol,
2-methyl-3-hexyne-2-ol,
AC1N3KA4,
2-methyl-hex-3-yn-2-ol,
SCHEMBL252969,
CTK4J3123,
DTXSID20398956,
2-Methyl-3-hexyn-2-ol, 97%,
ZINC2508036,
DB-051838,
FT-0635533,
CID4066093,
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| Complexity | 122 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 112.089g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| Hydrogen Bond Acceptor Count | 1 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 112.172g/mol |
| Monoisotopic Mass | 112.089g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 20.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.2 |
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