Ethyl acetate
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CAS Number 141-78-6
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Catalog Number io-2350
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Classification Esters
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Molecular Weight 88.1100
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SMILES CCOC(=O)C
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Ethyl acetate is the acetate ester formed between acetic acid and ethanol. It has a role as a polar aprotic solvent, an EC 3.4.19.3 (pyroglutamyl-peptidase I) inhibitor, a metabolite and a Saccharomyces cerevisiae metabolite. It is an acetate ester, an ethyl ester and a volatile organic compound.
| 1 | ETHYL ACETATE |
| 2 | Ethyl ethanoate |
| 3 | Acetic acid ethyl ester |
| 4 | Acetoxyethane |
| 5 | Vinegar naphtha |
| Molecular Formula | C4H8O2 |
|---|---|
| Canonical SMILES | CCOC(=O)C |
| Isomeric SMILES | CCOC(=O)C |
| Molecular Weight | 88.1100 |
| InChIKey | XEKOWRVHYACXOJ-UHFFFAOYSA-N |
| InChI | InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3 |
| XLogP | 0.7000 |
| ExactMass | 88.0524 |
| MonoisotopicMass | 88.0524 |
| TPSA | 26.3000 |
| Complexity | 49.0000 |
| Charge | 0.0000 |
| HBondDonorCount | 0 |
| HBondAcceptorCount | 2 |
| RotatableBondCount | 2 |
| HeavyAtomCount | 6 |
| IsotopeAtomCount | 0 |
| AtomStereoCount | 0 |
| DefinedAtomStereoCount | 0 |
| UndefinedAtomStereoCount | 0 |
| BondStereoCount | 0 |
| DefinedBondStereoCount | 0 |
| UndefinedBondStereoCount | 0 |
| CovalentUnitCount | 1 |
| PatentCount | 154944 |
| PatentFamilyCount | 93179 |
| LiteratureCount | 85176 |
