| CAS Number | 81423-83-8 |
| Catalog Number | AG008MEA(AGN-PC-0NK6YF) |
| Chemical Name | Ethyl 4-propylbenzoate |
| IUPAC Name | ethyl 4-propylbenzoate |
| InChI | InChI=1S/C12H16O2/c1-3-5-10-6-8-11(9-7-10)12(13)14-4-2/h6-9H,3-5H2,1-2H3 |
| InChI Key | QJBLKCJHUXWDAG-UHFFFAOYSA-N |
| MDL Number | MFCD10566259 |
| Molecular Formula | C12H16O2 |
| Molecular Weight | 192.2542 |
| SMILES | C(OCC)(=O)C1=CC=C(C=C1)CCC |
| Synonyms | ETHYL 4-PROPYLBENZOATE,
81423-83-8,
ethyl 4-n-propylbenzoate,
SCHEMBL571227,
CTK3E4458,
DTXSID90509370,
ZINC39282206,
Benzoic acid, 4-propyl-, ethyl ester,
AJ-99621,
SC-43289,
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| Complexity | 169 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 192.115g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 192.258g/mol |
| Monoisotopic Mass | 192.115g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 26.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4 |
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Certificate of Analysis
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