| CAS Number | 15118-48-6 |
| Catalog Number | AG001N5K(AGN-PC-0WCBWF) |
| Chemical Name | 2,2-Dimethyl-4-(4-methoxyphenyl)-4-oxobutyric acid |
| IUPAC Name | 4-(4-methoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid |
| InChI | InChI=1S/C13H16O4/c1-13(2,12(15)16)8-11(14)9-4-6-10(17-3)7-5-9/h4-7H,8H2,1-3H3,(H,15,16) |
| InChI Key | MWWLDHHCRLWJJE-UHFFFAOYSA-N |
| MDL Number | MFCD01320131 |
| Molecular Formula | C13H16O4 |
| Molecular Weight | 236.2637 |
| SMILES | COC1=CC=C(C(CC(C(O)=O)(C)C)=O)C=C1 |
| Synonyms | 15118-48-6,
2,2-DIMETHYL-4-(4-METHOXYPHENYL)-4-OXOBUTYRIC ACID,
4-(4-methoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid,
CTK4C6930,
DTXSID80497419,
ZINC2378753,
4684AD,
MFCD01320131,
AKOS014633204,
MCULE-6374714319,
NE38669,
Z1815156951,
Benzenebutanoic acid, 4-methoxy-alpha,alpha-dimethyl-gamma-oxo-,
C13H16O4,
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| Complexity | 288 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 236.105g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 236.267g/mol |
| Monoisotopic Mass | 236.105g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 63.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.9 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number