| CAS Number | 6013-94-1 |
| Catalog Number | AG01A4OF(AGN-PC-0SUWDN) |
| Chemical Name | 2,2-dimethyl-1-(p-tolyl)propan-1-ol |
| IUPAC Name | 2,2-dimethyl-1-(4-methylphenyl)propan-1-ol |
| InChI | InChI=1S/C12H18O/c1-9-5-7-10(8-6-9)11(13)12(2,3)4/h5-8,11,13H,1-4H3 |
| InChI Key | IPMLKFCCZQQKIS-UHFFFAOYSA-N |
| MDL Number | MFCD12153736 |
| Molecular Formula | C12H18O |
| Molecular Weight | 178.2707 |
| SMILES | c1c(ccc(c1)C(C(C)(C)C)O)C |
| Synonyms | 2,2-dimethyl-1-(4-methylphenyl)propan-1-ol,
6013-94-1,
2-dimethyl-1-p-tolylpropanol,
SCHEMBL10021110,
NE45979,
alpha-tert-Butyl-4-methylbenzenemethanol,
CID10397360,
|
| Complexity | 149 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 178.136g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 1 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 178.275g/mol |
| Monoisotopic Mass | 178.136g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 20.2A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.2 |
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Certificate of Analysis
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