Butyric acid
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CAS Number 107-92-6
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Catalog Number io-1892
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Classification Acids
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Molecular Weight 88.1100
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SMILES CCCC(=O)O
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Butyric acid is a straight-chain saturated fatty acid that is butane in which one of the terminal methyl groups has been oxidised to a carboxy group. It has a role as a Mycoplasma genitalium metabolite and a human urinary metabolite. It is a straight-chain saturated fatty acid and a fatty acid 4:0. It is a conjugate acid of a butyrate.
| 1 | butyric acid |
| 2 | butanoic acid |
| 3 | n-Butyric acid |
| 4 | n-Butanoic acid |
| 5 | propylformic acid |
| Molecular Formula | C4H8O2 |
|---|---|
| Canonical SMILES | CCCC(=O)O |
| Isomeric SMILES | CCCC(=O)O |
| Molecular Weight | 88.1100 |
| InChIKey | FERIUCNNQQJTOY-UHFFFAOYSA-N |
| InChI | InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6) |
| XLogP | 0.8000 |
| ExactMass | 88.0524 |
| MonoisotopicMass | 88.0524 |
| TPSA | 37.3000 |
| Complexity | 49.0000 |
| Charge | 0.0000 |
| HBondDonorCount | 1 |
| HBondAcceptorCount | 2 |
| RotatableBondCount | 2 |
| HeavyAtomCount | 6 |
| IsotopeAtomCount | 0 |
| AtomStereoCount | 0 |
| DefinedAtomStereoCount | 0 |
| UndefinedAtomStereoCount | 0 |
| BondStereoCount | 0 |
| DefinedBondStereoCount | 0 |
| UndefinedBondStereoCount | 0 |
| CovalentUnitCount | 1 |
| PatentCount | 42118 |
| PatentFamilyCount | 19920 |
| LiteratureCount | 20670 |
