| CAS Number | 54441-66-6 |
| Catalog Number | AG01ACV3(AGN-PC-0SH6TY) |
| Chemical Name | tert-butyl 3-oxo-3-phenyl-propanoate |
| IUPAC Name | tert-butyl 3-oxo-3-phenylpropanoate |
| InChI | InChI=1S/C13H16O3/c1-13(2,3)16-12(15)9-11(14)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3 |
| InChI Key | PRTKMICNYGEWGB-UHFFFAOYSA-N |
| MDL Number | MFCD00760727 |
| Molecular Formula | C13H16O3 |
| Molecular Weight | 220.2643 |
| SMILES | C(=O)(CC(=O)OC(C)(C)C)c1ccccc1 |
| Synonyms | tert-butyl 3-oxo-3-phenylpropanoate,
54441-66-6,
Benzoylacetic acid tert-butyl ester,
Tert-butyl 3-oxo-3-phenyl-propanoate,
t-butyl benzoylacetate,
Acetic acid, benzoyl-, tert-butyl ester,
SCHEMBL768486,
AC1L45N5,
CTK1H3909,
ZINC5353401,
AKOS027441807,
TC-069855,
FT-0698557,
beta-Oxobenzenepropionic acid tert-butyl ester,
Z2177153664,
CID179643,
tert-butyl 3-oxo-3-(phenyl)propanoate,
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| Complexity | 257 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 220.11g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 220.268g/mol |
| Monoisotopic Mass | 220.11g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 43.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number