Isoamyl acetate
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CAS Number 123-92-2
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Catalog Number io-1731
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Classification Esters
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Molecular Weight 130.1800
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SMILES CC(C)CCOC(=O)C
| Size | QTY | Notes | |
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Isoamyl acetate is the acetate ester of isoamylol. It has a role as a metabolite and a Saccharomyces cerevisiae metabolite. It is functionally related to an isoamylol.
| 1 | ISOAMYL ACETATE |
| 2 | 3-Methylbutyl acetate |
| 3 | Isopentyl acetate |
| 4 | Isopentyl ethanoate |
| 5 | Isoamyl ethanoate |
| Molecular Formula | C7H14O2 |
|---|---|
| Canonical SMILES | CC(C)CCOC(=O)C |
| Isomeric SMILES | CC(C)CCOC(=O)C |
| Molecular Weight | 130.1800 |
| InChIKey | MLFHJEHSLIIPHL-UHFFFAOYSA-N |
| InChI | InChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3 |
| XLogP | 2.0000 |
| ExactMass | 130.0994 |
| MonoisotopicMass | 130.0994 |
| TPSA | 26.3000 |
| Complexity | 86.0000 |
| Charge | 0.0000 |
| HBondDonorCount | 0 |
| HBondAcceptorCount | 2 |
| RotatableBondCount | 4 |
| HeavyAtomCount | 9 |
| IsotopeAtomCount | 0 |
| AtomStereoCount | 0 |
| DefinedAtomStereoCount | 0 |
| UndefinedAtomStereoCount | 0 |
| BondStereoCount | 0 |
| DefinedBondStereoCount | 0 |
| UndefinedBondStereoCount | 0 |
| CovalentUnitCount | 1 |
| PatentCount | 26910 |
| PatentFamilyCount | 11114 |
| LiteratureCount | 3438 |
