Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:08:07 UTC |
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Update date | 2018-05-28 23:18:54 UTC |
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Primary ID | FDB008532 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Butylated hydroxyanisole |
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Description | Butylated hydroxyanisole belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Butylated hydroxyanisole is an extremely weak basic (essentially neutral) compound (based on its pKa). Butylated hydroxyanisole is a mild and rubbery tasting compound. Butylated hydroxyanisole is a potentially toxic compound. |
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CAS Number | 25013-16-5 |
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Structure | |
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Synonyms | Synonym | Source |
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(1,1-Dimethylethyl)-4-methoxy-phenol | HMDB | (1,1-Dimethylethyl)-4-methoxyphenol, 9ci | HMDB | 2(3)-Tert-butyl-4-hydroxyanisole | HMDB | 2-(1,1-Dimethylethyl)-4-methoxy-phenol | HMDB | 2-Butyl-4-hydroxyanisole | HMDB | 2-Tert-butyl-4-methoxy-phenol | HMDB | 2-Tert-butyl-4-methoxyphenol | HMDB | 3-BHA | HMDB | 3-t-Butyl-4-hydroxyanisole | HMDB | 4-Methoxy-2-tert-butylphenol | HMDB | Antioxyne b | HMDB | BHA | HMDB, MeSH | Butylhydroxyanisole | HMDB, MeSH | Embanox | HMDB, MeSH | Protex | HMDB | Sustane 1F | HMDB | Tenox bha | HMDB, MeSH | Tert-butyl-4-methoxyphenol | HMDB | Tert-butylhydroxyanisole | HMDB | Butyl methoxyphenol | MeSH | Butylated hydroxyanisole | MeSH | AMIF-72 | MeSH | Hydroxyanisole, butylated | MeSH | Nipantiox 1-F | MeSH | Nipantiox 1F | MeSH | AMIF 72 | MeSH | AMIF72 | MeSH | Nipantiox 1 F | MeSH | (1,1-Dimethylethyl)-4-methoxyphenol | MeSH | Methoxyphenol, butyl | MeSH | (1,1-Dimethylethyl)-4-methoxyphenol, 9CI | db_source | 2-tert-Butyl-4-methoxyphenol | biospider | 2(3)-tert-Butyl-4-hydroxyanisole | biospider | Antioxyne B | db_source | Phenol, (1,1-dimethylethyl)-4-methoxy- | biospider | Phenol, 2-(1,1-dimethylethyl)-4-methoxy- | biospider | Phenol, 2-tert-butyl-4-methoxy- | biospider | Tenox BHA | db_source | tert-Butyl-4-methoxyphenol | db_source | tert-Butylhydroxyanisole | db_source |
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Predicted Properties | |
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Chemical Formula | C22H32O4 |
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IUPAC name | 2-tert-butyl-4-methoxyphenol; 3-tert-butyl-4-methoxyphenol |
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InChI Identifier | InChI=1S/2C11H16O2/c1-11(2,3)9-7-8(13-4)5-6-10(9)12;1-11(2,3)9-7-8(12)5-6-10(9)13-4/h2*5-7,12H,1-4H3 |
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InChI Key | CZBZUDVBLSSABA-UHFFFAOYSA-N |
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Isomeric SMILES | COC1=CC(=C(O)C=C1)C(C)(C)C.COC1=C(C=C(O)C=C1)C(C)(C)C |
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Average Molecular Weight | 360.4871 |
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Monoisotopic Molecular Weight | 360.230059512 |
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Classification |
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Description | Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenols |
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Sub Class | Methoxyphenols |
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Direct Parent | Methoxyphenols |
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Alternative Parents | |
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Substituents | - Methoxyphenol
- 4-alkoxyphenol
- Phenylpropane
- Phenoxy compound
- Methoxybenzene
- Phenol ether
- Anisole
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Monocyclic benzene moiety
- Ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Not Available |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Biological location: Source: |
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Role | Environmental role: Industrial application: Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | C 73.30%; H 8.95%; O 17.75% | DFC |
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Melting Point | Mp 104-105° | DFC |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | Butylated hydroxyanisole, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0079-7980000000-87abe5aa52479d1bd461 | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0009000000-1c029a60f5731df2a2c0 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-0009000000-1c029a60f5731df2a2c0 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03di-0009000000-1c029a60f5731df2a2c0 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0009000000-067a50384b6cf836b66f | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0009000000-067a50384b6cf836b66f | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-0009000000-067a50384b6cf836b66f | 2016-08-03 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 23068 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C15469 |
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Pubchem Compound ID | 24667 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB31848 |
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CRC / DFC (Dictionary of Food Compounds) ID | DNB28-K:DNB28-K |
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EAFUS ID | 398 |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | rw1007421 |
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SuperScent ID | Not Available |
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Wikipedia ID | Butylated_hydroxyanisole |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Flavor | Citations |
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mild |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| rubbery |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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