2-tert-Butyl-4-methoxyphenol
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CAS Number 25013-16-5
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Catalog Number io-33316
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Classification Ethers
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Molecular Weight 180.2400
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SMILES CC(C)(C)C1=C(C=CC(=C1)OC)O
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3-tert-butyl-4-hydroxyanisole is an aromatic ether that is 4-methoxyphenol in which one of the hydrogens ortho- to the phenolic hydroxy group is replaced by a tert-butyl group. It has a role as an antioxidant and a human xenobiotic metabolite. It is a member of phenols and an aromatic ether.
| 1 | 2-tert-Butyl-4-methoxyphenol |
| 2 | 3-tert-Butyl-4-hydroxyanisole |
| 3 | 121-00-6 |
| 4 | 4-Hydroxy-3-tert-butylanisole |
| 5 | 2-(tert-butyl)-4-methoxyphenol |
| Molecular Formula | C11H16O2 |
|---|---|
| Canonical SMILES | CC(C)(C)C1=C(C=CC(=C1)OC)O |
| Isomeric SMILES | CC(C)(C)C1=C(C=CC(=C1)OC)O |
| Molecular Weight | 180.2400 |
| InChIKey | MRBKEAMVRSLQPH-UHFFFAOYSA-N |
| InChI | InChI=1S/C11H16O2/c1-11(2,3)9-7-8(13-4)5-6-10(9)12/h5-7,12H,1-4H3 |
| XLogP | 3.2000 |
| ExactMass | 180.1150 |
| MonoisotopicMass | 180.1150 |
| TPSA | 29.5000 |
| Complexity | 160.0000 |
| Charge | 0.0000 |
| HBondDonorCount | 1 |
| HBondAcceptorCount | 2 |
| RotatableBondCount | 2 |
| HeavyAtomCount | 13 |
| IsotopeAtomCount | 0 |
| AtomStereoCount | 0 |
| DefinedAtomStereoCount | 0 |
| UndefinedAtomStereoCount | 0 |
| BondStereoCount | 0 |
| DefinedBondStereoCount | 0 |
| UndefinedBondStereoCount | 0 |
| CovalentUnitCount | 1 |
| PatentCount | 11750 |
| PatentFamilyCount | 4470 |
| LiteratureCount | 1089 |
