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tert-Butyl-4-methoxyphenol
BHA · BUTYLHYDROXYANISOLE · BOA · Butylhydroxyanisol · TERT-BUTYL-4-HYDROXYANISOLE · 2-TERT-BUTYL-4-METHOXYPHENOL · tert-butyl-4-methoxyphenol · E320
Identifikatoren & physikalische Daten
| CAS No. | 121-00-6 |
|---|---|
| Summenformel | C11H16O2 |
| Durchschnittliche Molmasse | 180,24 g/mol |
| Monoisotopische Masse | 180,11502975 g/mol |
| SMILES | COc1ccc(O)c(C(C)(C)C)c1 |
| InChIKey | MRBKEAMVRSLQPH-UHFFFAOYSA-N |
| PubChem CID | 8456 |
| ChEMBL | CHEMBL192451 |
| ChEBI | CHEBI:76358 |
| EC No. | 204-442-7 |
| DTXSID | DTXSID7040788 |
| Lokaler Name | tert-Butyl-4-methoxyphenol |
Chemische & physikalische Eigenschaften
| XLogP | 3,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 29,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 160 |
| Stoffklassen | Other Uses -> PreservativesCarcinogensAntioxidantWaste-water effluent contaminant |
| Kosmetika | Cosmetics ingredient -> AntioxidantFragrancePreservative/StabilizerSolventCosmetic ingredients (Butylated Hydroxyanisole) -> CIR (Cosmetic Ingredient Review) |
| SpringerMaterials Properties | Boiling point |
| Duftstoffe | Fragrance Ingredient (2-tert-Butyl-4-methoxyphenol) -> IFRA transparency ListFragrance Ingredient (Butylated hydroxyanisole) -> IFRA transparency List |
| Geruch | Faint characteristic odor |
| Lebensmittelzusatzstoffe | ANTIMICROBIAL AGENT, ANTIOXIDANT, DOUGH STRENGTHENER, FLAVOR ENHANCER, FLOUR TREATING AGENT, OXIDIZING OR REDUCING AGENT -> FDA Substance added to food |
| Color/Form | White or slightly yellow waxy solid |
| Löslichkeit | less than 1 mg/mL at 65.3 °F (NTP, 1992)Insoluble in water, freely soluble in ethanolInsoluble in waterSoluble in petroleum ether, ethanolFreely soluble in alcohol, propylene glycol, chloroform, ethersoluble in petroleum ether (Shellysolve H), fats, oils.1% in glycerine at 100 °CPractically insoluble in watersoluble in methanolfreely soluble in ≥50% aqueous ethanol, propylene glycol, chloroform, ether, hexane, cottonseed oil, peanut oil, soybean oil, glyceryl monooleate, and lard, and in solutions of alkali hydroxides.<0.1 g/100 mL at 18.5 ºC |
| Flammpunkt | 313 °F (NTP, 1992)156 °C113 °C (235 °F) - closed cup>230 °F |
| Siedepunkt | 507 to 518 °F at 733 mmHg (NTP, 1992)268 °C264-270°C |
| Decomposition | When heated to decomposition it emits acrid smoke and irritating fumes.Hazardous decomposition products formed under fire conditions - Carbon oxides.It degrades after prolonged exposure to sunlight.When heated to decomposition it emits acrid and irritating fumes. |
| Schmelzpunkt | 118 to 131 °F (NTP, 1992)Between 48 °C and 63 °C51 °C58-60 °C(lit.) |
| Dichte | 0.9976 (rough estimate) |
| Dampfdichte | 6.2 (vs air) |
| Brechungsindex | 1.4910 (estimate) |
| FEMA | 2183 | BUTYLATED HYDROXYANISOLE |
| Lagerbedingungen | 2-8°C |
| Aggregatzustand | Crystalline Flakes or Crystals |
| Farbe | White to pale yellow |
| Geruch | mild rubbery |
| Geruchsart | rubbery |
| Biologische Quelle | synthetic |
| Merck | 14,1547 |
| Henry-Konstante | 8.4×100 mol/(m3Pa) at 25℃, HSDB (2015) |
| Stabilität | Stable, combustible. Incompatible with oxidizing agents, ferric salts. Degrades on long exposure to sunlight. |
| Kosmetik-Inhaltsstoffe Funktionen | ANTIOXIDANTFRAGRANCE |
| InChI | 1S/C11H16O2/c1-11(2,3)9-7-8(13-4)5-6-10(9)12/h5-7,12H,1-4H3 |
| InChIKey | WYEIRNDSZQKIDQ-UHFFFAOYSA-N |
| SMILES | O(C)c1cc(c(cc1)O)C(C)(C)C |
| LogP (Verteilungskoeffizient) | 3.00 |
| EPA chemische Informationen | Butylated hydroxyanisole (25013-16-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 5.5% (47 of 847) of reports.WarningH302 (34%): Harmful if swallowed [Warning Acute toxicity, oral]P203, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 847 reports by companies from 52 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.This chemical does not meet GHS hazard criteria for 84.4% (151 of 179) of all reports. |
|---|---|
| Regulatorische Informationen | Chemical: Phenol, 2-(1,1-dimethylethyl)-4-methoxy-Chemical: Phenol, (1,1-dimethylethyl)-4-methoxy-Hazard Traits - CarcinogenicityRegulation (EC) No 1831/2003 (amended)Phenol, (1,1-dimethylethyl)-4-methoxy- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phenol, (1,1-dimethylethyl)-4-methoxy- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)REACH registered substance: tert-butyl-4-methoxyphenol (EC: 246-563-8) |
| Weitere Sicherheitsinformationen | IMAP assessments - Phenol, (1,1-dimethylethyl)-4-methoxy-: Human health tier I assessmentEvaluation - Butylated hydroxyanisole and related antioxidants |
| Brandgefahren | This chemical is combustible. (NTP, 1992) |
| Gesundheitsgefahren | SYMPTOMS: Symptoms of exposure to this compound may include allergic contact dermatitis, exacerbation of vasomotor rhinitis, conjunctival irritation and redness, asthma, facial flushing, marked diaphoresis, headaches, dull retrosternal pain and somnolence. It may also cause hypersensitivity reactions after skin contact. |
| Gefahrenübersicht | Allergic contact dermatitis reported in caterers[Kanerva, p. 1758] May cause allergic contact dermatitis and asthma[CAMEO]Permitted in food at levels up to 200 ppm |
Anwendungen & Verwendung
Beschreibung
Butylated hydroxyanisole (BHA) is an antioxidant widely used in food. Because it is contained in pastry, it can induce sensitization in caterers.
Occurrence
BHA is not known to occur as a natural product.
Verwenden
Butylated Hydroxyanisole is an antioxidant consisting of a mixture of two isomers of tert-butyl-4-hydroxyanisole. Butylated Hydroxyanisole is used in food preservation as it antioxidant properties pre vent food from becoming rancid. Butylated Hydroxyanisoleas is also used in animal feed, petroleum products, and cosmetics.