Pentyl acetate
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CAS Number 628-63-7
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Catalog Number io-1730
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Classification Esters
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Molecular Weight 130.1800
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SMILES CCCCCOC(=O)C
| Size | QTY | Notes | |
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Pentyl acetate is an acetate ester of pentanol. It has a role as a metabolite. It is functionally related to a pentan-1-ol.
| 1 | Amyl acetate |
| 2 | Pentyl acetate |
| 3 | n-Amyl acetate |
| 4 | N-PENTYL ACETATE |
| 5 | Acetic acid, pentyl ester |
| Molecular Formula | C7H14O2 |
|---|---|
| Canonical SMILES | CCCCCOC(=O)C |
| Isomeric SMILES | CCCCCOC(=O)C |
| Molecular Weight | 130.1800 |
| InChIKey | PGMYKACGEOXYJE-UHFFFAOYSA-N |
| InChI | InChI=1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3 |
| XLogP | 1.9000 |
| ExactMass | 130.0994 |
| MonoisotopicMass | 130.0994 |
| TPSA | 26.3000 |
| Complexity | 79.0000 |
| Charge | 0.0000 |
| HBondDonorCount | 0 |
| HBondAcceptorCount | 2 |
| RotatableBondCount | 5 |
| HeavyAtomCount | 9 |
| IsotopeAtomCount | 0 |
| AtomStereoCount | 0 |
| DefinedAtomStereoCount | 0 |
| UndefinedAtomStereoCount | 0 |
| BondStereoCount | 0 |
| DefinedBondStereoCount | 0 |
| UndefinedBondStereoCount | 0 |
| CovalentUnitCount | 1 |
| PatentCount | 101272 |
| PatentFamilyCount | 40227 |
| LiteratureCount | 3640 |
