| CAS Number | 259147-67-6 |
| Catalog Number | AG002R1B(AGN-PC-0WBKF7) |
| Chemical Name | Benzoic acid, 3-acetyl-4-(1-methylethoxy)-, methyl ester |
| EC Number | 607-826-6 |
| IUPAC Name | methyl 3-acetyl-4-propan-2-yloxybenzoate |
| InChI | InChI=1S/C13H16O4/c1-8(2)17-12-6-5-10(13(15)16-4)7-11(12)9(3)14/h5-8H,1-4H3 |
| InChI Key | ZOGPYKAGBMBZAW-UHFFFAOYSA-N |
| MDL Number | MFCD22378264 |
| Molecular Formula | C13H16O4 |
| Molecular Weight | 236.2637 |
| SMILES | C(C)(=O)C=1C=C(C(=O)OC)C=CC1OC(C)C |
| Synonyms | Methyl 3-acetyl-4-isopropoxybenzoate,
259147-67-6,
SCHEMBL6604179,
MFCD22378264,
ZINC85390020,
AKOS027252714,
NS-03185,
FT-0729798,
methyl 3-acetyl-4-(propan-2-yloxy)benzoate,
Benzoic acid, 3-acetyl-4-(1-methylethoxy)-, methyl ester,
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| Complexity | 285 |
| 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 | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 236.267g/mol |
| Monoisotopic Mass | 236.105g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 52.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number