| CAS Number | 33499-43-3 |
| Catalog Number | AG00BZAR(AGN-PC-00122I) |
| Chemical Name | Ethyl 2,5-dimethylbenzoate |
| IUPAC Name | ethyl 2,5-dimethylbenzoate |
| InChI | InChI=1S/C11H14O2/c1-4-13-11(12)10-7-8(2)5-6-9(10)3/h5-7H,4H2,1-3H3 |
| InChI Key | DDZFMOLFXZLMPP-UHFFFAOYSA-N |
| MDL Number | MFCD00048548 |
| Molecular Formula | C11H14O2 |
| Molecular Weight | 178.2277 |
| SMILES | C1(=CC(=CC=C1C)C)C(OCC)=O |
| Synonyms | ETHYL 2,5-DIMETHYLBENZOATE,
33499-43-3,
2,5-Dimethylbenzoic acid ethyl ester,
2,5-DIMETHYLBENZOIC ACID, ETHYL ESTER,
SCHEMBL4834369,
CTK4H0697,
DTXSID10558966,
ETHYL-2,5-DIMETHYLBENZOATE,
ZINC2563419,
MFCD00048548,
AKOS008948114,
SC-93065,
DB-048425,
FT-0639106,
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| Complexity | 177 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 178.099g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 178.231g/mol |
| Monoisotopic Mass | 178.099g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 26.3A^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