Guaiacol
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CAS Number 90-05-1
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Catalog Number io-45412
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Classification Ethers
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Molecular Weight 124.1400
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SMILES COC1=CC=CC=C1O
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Guaiacol is a monomethoxybenzene that consists of phenol with a methoxy substituent at the ortho position. It has a role as an expectorant, a disinfectant, a plant metabolite and an EC 1.1.1.25 (shikimate dehydrogenase) inhibitor. It is functionally related to a catechol.
| 1 | guaiacol |
| 2 | 2-Methoxyphenol |
| 3 | o-Methoxyphenol |
| 4 | 2-Hydroxyanisole |
| 5 | Guaiastil |
| Molecular Formula | C7H8O2 |
|---|---|
| Canonical SMILES | COC1=CC=CC=C1O |
| Isomeric SMILES | COC1=CC=CC=C1O |
| Molecular Weight | 124.1400 |
| InChIKey | LHGVFZTZFXWLCP-UHFFFAOYSA-N |
| InChI | InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3 |
| XLogP | 1.3000 |
| ExactMass | 124.0524 |
| MonoisotopicMass | 124.0524 |
| TPSA | 29.5000 |
| Complexity | 83.0000 |
| Charge | 0.0000 |
| HBondDonorCount | 1 |
| HBondAcceptorCount | 2 |
| RotatableBondCount | 1 |
| HeavyAtomCount | 9 |
| IsotopeAtomCount | 0 |
| AtomStereoCount | 0 |
| DefinedAtomStereoCount | 0 |
| UndefinedAtomStereoCount | 0 |
| BondStereoCount | 0 |
| DefinedBondStereoCount | 0 |
| UndefinedBondStereoCount | 0 |
| CovalentUnitCount | 1 |
| PatentCount | 61219 |
| PatentFamilyCount | 25816 |
| LiteratureCount | 13437 |
