| CAS Number | 317829-73-5 |
| Catalog Number | AG00C6LO(AGN-PC-080FL5) |
| Chemical Name | tert-Butyl 3-acetylbenzoate |
| IUPAC Name | tert-butyl 3-acetylbenzoate |
| InChI | InChI=1S/C13H16O3/c1-9(14)10-6-5-7-11(8-10)12(15)16-13(2,3)4/h5-8H,1-4H3 |
| InChI Key | YESSMNWGVXXGJB-UHFFFAOYSA-N |
| MDL Number | MFCD17676592 |
| Molecular Formula | C13H16O3 |
| Molecular Weight | 220.2643 |
| SMILES | O=C(OC(C)(C)C)C1=CC=CC(C(C)=O)=C1 |
| Synonyms | tert-butyl 3-acetylbenzoate,
317829-73-5,
Tert-butyl (3-acetyl)benzoate,
SCHEMBL13026720,
CTK8D3956,
DTXSID00677418,
YESSMNWGVXXGJB-UHFFFAOYSA-N,
CS-D0424,
MFCD17676592,
ZINC66325812,
AKOS015890916,
AK201918,
AS-39925,
TC-071944,
I01-8726,
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| Complexity | 275 |
| 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 | 4 |
| Topological Polar Surface Area | 43.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.9 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number