| CAS Number | 87771-41-3 |
| Catalog Number | AG0036B5(AGN-PC-00MXTP) |
| Chemical Name | ETHANONE, 1-[3-(1-HYDROXY-1-METHYLETHYL)PHENYL]- |
| IUPAC Name | 1-[3-(2-hydroxypropan-2-yl)phenyl]ethanone |
| InChI | InChI=1S/C11H14O2/c1-8(12)9-5-4-6-10(7-9)11(2,3)13/h4-7,13H,1-3H3 |
| InChI Key | MNEFLNSJCTVLTJ-UHFFFAOYSA-N |
| MDL Number | MFCD00134683 |
| Molecular Formula | C11H14O2 |
| Molecular Weight | 178.2277 |
| SMILES | CC(=O)c1cccc(c1)C(O)(C)C |
| Synonyms | 87771-41-3,
Ethanone, 1-[3-(1-hydroxy-1-methylethyl)phenyl]-,
1-(3-(2-hydroxypropan-2-yl)phenyl)ethanone,
1-[3-(2-hydroxypropan-2-yl)phenyl]ethanone,
SCHEMBL548539,
CTK3C1853,
DTXSID40543123,
MNEFLNSJCTVLTJ-UHFFFAOYSA-N,
KS-000001ES,
m-(2-hydroxy-2-propyl)acetophenone,
MFCD00134683,
ZINC98090128,
AKOS025296096,
3'-(1-Hydroxy-1-methylethyl)acetophenone,
m-acetyl-alpha,alpha-dimethylbenzyl alcohol,
3-Acetyl-alpha, alpha-dimethylbenzylalcohol,
1-[3-(1-Hydroxy-1-methylethyl)phenyl]-ethanone,
1-[3-(2-Hydroxypropan-2-yl)phenyl]ethan-1-one,
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| Complexity | 196 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 178.099g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 178.231g/mol |
| Monoisotopic Mass | 178.099g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 37.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.3 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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