Butyl acetate
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CAS Number 123-86-4
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Catalog Number io-1874
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Classification Esters
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Molecular Weight 116.1600
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SMILES CCCCOC(=O)C
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Butyl acetate is the acetate ester of butanol. It has a role as a metabolite. It is functionally related to a butan-1-ol.
| 1 | Butyl acetate |
| 2 | N-BUTYL ACETATE |
| 3 | Acetic acid, butyl ester |
| 4 | Butyl ethanoate |
| 5 | 1-Butyl acetate |
| Molecular Formula | C6H12O2 |
|---|---|
| Canonical SMILES | CCCCOC(=O)C |
| Isomeric SMILES | CCCCOC(=O)C |
| Molecular Weight | 116.1600 |
| InChIKey | DKPFZGUDAPQIHT-UHFFFAOYSA-N |
| InChI | InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3 |
| XLogP | 1.8000 |
| ExactMass | 116.0837 |
| MonoisotopicMass | 116.0837 |
| TPSA | 26.3000 |
| Complexity | 68.0000 |
| Charge | 0.0000 |
| HBondDonorCount | 0 |
| HBondAcceptorCount | 2 |
| RotatableBondCount | 4 |
| HeavyAtomCount | 8 |
| IsotopeAtomCount | 0 |
| AtomStereoCount | 0 |
| DefinedAtomStereoCount | 0 |
| UndefinedAtomStereoCount | 0 |
| BondStereoCount | 0 |
| DefinedBondStereoCount | 0 |
| UndefinedBondStereoCount | 0 |
| CovalentUnitCount | 1 |
| PatentCount | 155077 |
| PatentFamilyCount | 66496 |
| LiteratureCount | 5063 |
