| CAS Number | 7699-83-4 |
| Catalog Number | AG008OBV(AGN-PC-00KJPI) |
| Chemical Name | Ethyl 2-phenoxyacetoacetate |
| IUPAC Name | ethyl 3-oxo-2-phenoxybutanoate |
| InChI | InChI=1S/C12H14O4/c1-3-15-12(14)11(9(2)13)16-10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3 |
| InChI Key | ZXLFQGWHCIRDIM-UHFFFAOYSA-N |
| MDL Number | MFCD10568343 |
| Molecular Formula | C12H14O4 |
| Molecular Weight | 222.2372 |
| SMILES | C1=CC=CC(OC(C(C)=O)C(=O)OCC)=C1 |
| Synonyms | ethyl 3-oxo-2-phenoxybutanoate,
7699-83-4,
ethyl 2-phenoxyacetoacetate,
Butanoic acid, 3-oxo-2-phenoxy-, ethyl ester,
SCHEMBL855858,
ethyl 3-oxo-2-phenoxybutyrate,
Ethyl 2-phenoxy-3-oxobutanoate,
CTK2G7067,
DTXSID70515818,
MFCD10568343,
SBB096301,
AKOS026670769,
3-oxo-2-phenoxy-butyric acid ethyl ester,
ACN-043686,
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| Complexity | 243 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 222.089g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 222.24g/mol |
| Monoisotopic Mass | 222.089g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 52.6A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
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Certificate of Analysis
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