iso-Butyric acid
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CAS Number 79-31-2
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Catalog Number io-1893
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Classification Acids
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Molecular Weight 88.1100
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SMILES CC(C)C(=O)O
| Size | QTY | Notes | |
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Isobutyric acid is a branched fatty acid comprising propanoic acid carrying a methyl branch at C-2. It has a role as a volatile oil component, a plant metabolite and a Daphnia magna metabolite. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and a fatty acid 4:0. It is a conjugate acid of an isobutyrate.
| 1 | ISOBUTYRIC ACID |
| 2 | 2-Methylpropanoic acid |
| 3 | Isobutanoic acid |
| 4 | 2-Methylpropionic acid |
| 5 | Dimethylacetic acid |
| Molecular Formula | C4H8O2 |
|---|---|
| Canonical SMILES | CC(C)C(=O)O |
| Isomeric SMILES | CC(C)C(=O)O |
| Molecular Weight | 88.1100 |
| InChIKey | KQNPFQTWMSNSAP-UHFFFAOYSA-N |
| InChI | InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6) |
| XLogP | 0.8000 |
| ExactMass | 88.0524 |
| MonoisotopicMass | 88.0524 |
| TPSA | 37.3000 |
| Complexity | 56.0000 |
| Charge | 0.0000 |
| HBondDonorCount | 1 |
| HBondAcceptorCount | 2 |
| RotatableBondCount | 1 |
| HeavyAtomCount | 6 |
| IsotopeAtomCount | 0 |
| AtomStereoCount | 0 |
| DefinedAtomStereoCount | 0 |
| UndefinedAtomStereoCount | 0 |
| BondStereoCount | 0 |
| DefinedBondStereoCount | 0 |
| UndefinedBondStereoCount | 0 |
| CovalentUnitCount | 1 |
| PatentCount | 116173 |
| PatentFamilyCount | 47633 |
| LiteratureCount | 3314 |
