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2,5-Di-tert-butylhydrochinon
BHQ · dtbhq · DBHQ · Black Hole Quencher · Probes · ANTIOXIDANT DTBHQ · Dibutylhydroquinone · DI-T-BUTYLHYDROQUINONE
Identifikatoren & physikalische Daten
| CAS No. | 1322-72-1 |
|---|---|
| Summenformel | C14H22O2 |
| Durchschnittliche Molmasse | 222,32 g/mol |
| Monoisotopische Masse | 222,16197994 g/mol |
| SMILES | CC(C)(C)c1cc(O)c(C(C)(C)C)cc1O |
| InChIKey | JZODKRWQWUWGCD-UHFFFAOYSA-N |
| PubChem CID | 2374 |
| ChEMBL | CHEMBL480626 |
| ChEBI | CHEBI:41094 |
| EC No. | 201-841-8 |
| DTXSID | DTXSID8041248 |
| Lokaler Name | 2,5-Di-tert-butylhydrochinon |
Chemische & physikalische Eigenschaften
| XLogP | 4,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 40,5 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 16 |
| Formalladung | 0 |
| Komplexität | 208 |
| Stoffklassen | Other Classes -> Phenols |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| Kosmetika | Cosmetic ingredients (Di-t-Butylhydroquinone) -> CIR (Cosmetic Ingredient Review)Antioxidant |
| Food Contact Substances | FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR |
| Physical Description | CBIOff-white crystalline powder[Alfa Aesar MSDS] |
| Collision Cross Section | 155.1 Ų [M]+ [CCS Type: DTBuffer gas: N2Ionization: APCI+Dataset: TOXCASTSource Identifier: DTXSID8041248] |
| Schmelzpunkt | 216-218 °C(lit.) |
| Siedepunkt | 321°C |
| Dichte | 1,07 g/cm3 |
| Brechungsindex | 1.4576 (estimate) |
| Flammpunkt | 216 °C |
| Lagerbedingungen | Store below +30°C. |
| Löslichkeit | almost transparency in Methanol3.8mg/L at 20℃ |
| pKa (Säurekonstante) | 11.89±0.23(Predicted) |
| Aggregatzustand | Crystalline Powder |
| Farbe | Light beige to pink-beige |
| BRN | 2049542 |
| Stabilität | Stable. Incompatible with oxidizing agents. |
| Kosmetik-Inhaltsstoffe Funktionen | ANTIOXIDANT |
| InChI | 1S/C14H22O2/c1-13(2,3)9-7-12(16)10(8-11(9)15)14(4,5)6/h7-8,15-16H,1-6H3 |
| InChIKey | JZODKRWQWUWGCD-UHFFFAOYSA-N |
| SMILES | CC(C)(C)c1cc(O)c(cc1O)C(C)(C)C |
| LogP (Verteilungskoeffizient) | 274 at 30℃ |
| CAS Datenbank | 88-58-4(CAS DataBase Reference) |
| NIST chemische Informationen | 1,4-Benzenediol, 2,5-bis(1,1-dimethylethyl)-(88-58-4) |
| EPA chemische Informationen | 1,4-Benzenediol, 2,5-bis(1,1-dimethylethyl)- (88-58-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 0.7% (2 of 279) of reports.DangerH301 (46.6%): Toxic if swallowed [Danger Acute toxicity, oral]P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 279 reports by companies from 19 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: 1,4-Benzenediol, 2,5-bis(1,1-dimethylethyl)-1,4-Benzenediol, 2,5-bis(1,1-dimethylethyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,4-Benzenediol, 2,5-bis(1,1-dimethylethyl)- 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)Status: Active Update: 10-10-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/241242,5-Di-tert-butylhydroquinone: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | Causes lung and liver changes in 2-day intermittent oral studies of miceCauses changes in clotting factors in 3-week constant oral studies rats[RTECS] A skin and strong eye irritantHarmful by ingestion[Alfa Aesar MSDS] See t-Butylhydroquinone. See 2,5-Di-t-pentylhydroquinone. |
| Hazard Classes and Categories | Acute Tox. 3 (46.6%) |
| Protective Action Criteria (PAC) | 3.0 [mg/m3]32 [mg/m3]190 [mg/m3] |
| Unerwünschte Wirkungen | Occupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation. |
| Toxizitätsübersicht | The Expert Panel concludes that the available data are insufficient to support the safety of Di-t-Butylhydroquinone for use in cosmetic products.The available data are insufficient to support safety, but the ingredient is not used |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29072900 |
| RTECS-Nr. | MX5160000 |
| R-Sätze (R) | 36/37/38-22 |
| Gefahrensymbole | Xi,Xn |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-24/25 |
| Lagerklasse | 6.1D - Non-combustible acute toxic Cat.3toxic hazardous materials or hazardous materials causing chronic effects |
| Gefahrenklasse | Acute Tox. 3 OralAquatic Acute 1Aquatic Chronic 1Skin Sens. 1STOT SE 3 |
| Selbstentzündungstemperatur | 790 °F |
Anwendungen & Verwendung
Beschreibung
2,5-Di-tert-butylhydroquinone, also known as 2,5-TBHQ or DTBHQ, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. It is a phenol derivative containing 2 phenol groups and 2 alkyl groups, each consisting of three methyl groups.
Verwenden
2,5-Di-tert-butylhydroquinone is the oxidation substrate used to measure the catalytic activity of the copper(II) enzyme-like catalysts.