2,5-Di-tert-butylhydrochinon

2,5-Di-tert-butylhydroquinone

HCID 2374CAS 1322-72-1
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Grundinformationen

Standard-SMILES
CC(C)(C)c1cc(O)c(C(C)(C)C)cc1O
InChIKey
JZODKRWQWUWGCD-UHFFFAOYSA-N
Summenformel
C14H22O2
Durchschnittliche Molmasse
222,32 g/mol
Monoisotopische Masse
222,16197994

Überblick

2,5-di-tert-butylbenzene-1,4-diol is a member of the class of hydroquinones that is benzene-1,4-diol substituted by tert-butyl groups at position 2 and 5.

Namen und Bezeichner

Bevorzugter Name
2,5-Di-tert-butylhydroquinone
IUPAC
2,5-ditert-butylbenzene-1,4-diol
Lokaler Name
2,5-Di-tert-butylhydrochinon
Englischer Name
2,5-Di-tert-butylhydroquinone
Summenformel
C14H22O2
Molmasse
222.32

Namen und Synonyme

2,5-Di-tert-butylhydroquinone88-58-42,5-Di-tert-butylbenzene-1,4-diolDTBHQDibugDi-t-butylhydroquinoneDybugSantovar O2,5-Di-tert-butylquinolNonflex AlbaNaugard 451Antage DBH
Weitere Namen anzeigen
BHQDBHQBlack Hole QuencherProbesANTIOXIDANT DTBHQDibutylhydroquinone2,5-ditertiary butyl hydroquinone2-carbamoyl-2-propylpentanoic acid
Nocrac NS 71,4-Benzenediol, 2,5-bis(1,1-dimethylethyl)-2,5-Di-tert-butyl-1,4-benzenediol2,5-Di-tert-butyl-1,4-hydroquinonedi-tert-butylhydroquinone1,4-Dihydroxy-2,5-di-tert-butylbenzene2,5-Di-tert-butyl-1,4-benzohydroquinoneDTXSID8041248

Datenbank-Bezeichner

CAS
1322-72-1、88-58-4
PubChem CID
2374
DTXSID
DTXSID8041248
ChEMBL
CHEMBL480626
ChEBI
CHEBI:41094
UNII
26XK13B61B
EC Number
201-841-8
Nikkaji
J3.545I

Eigenschaften

Berechnete Struktureigenschaften

XLogP
4,6
Polarare Oberfläche (TPSA)
40,5 Ų
H-Brücken-Donoren
2
H-Brücken-Akzeptoren
2
Frei drehbare Bindungen
2
Schwere Atome
16

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Phenols
DrugsPharmaceuticals -> Listed in ZINC15
Cosmetics · 2 Einträge

Cosmetic ingredients (Di-t-Butylhydroquinone) -> CIR (Cosmetic Ingredient Review)

Antioxidant

Food Contact SubstancesFCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
Physical Description · 2 Einträge

CBI

Off-white crystalline powder; [Alfa Aesar MSDS]

Collision Cross Section155.1 Ų [M]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID8041248]

Physikochemische Eigenschaften

Schmelzpunkt
216 · 216-218 °C(lit.)
Siedepunkt
321 °C · 321°C
Dichte
1 · 1,07 g/cm3
Brechungsindex
1.4576 · 1.4576 (estimate)
Flammpunkt
216 °C · 216 °C
storage temp.
30 °C · Store below +30°C.

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 0.7% (2 of 279) of reports.

Danger

H301 (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.

Gefahrenhinweise

Regulatory Information · 4 Einträge

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/24124

2,5-Di-tert-butylhydroquinone: Does not have an individual approval but may be used under an appropriate group standard

Hazards Summary · 1 Eintrag

Causes lung and liver changes in 2-day intermittent oral studies of mice; Causes changes in clotting factors in 3-week constant oral studies rats; [RTECS] A skin and strong eye irritant; Harmful by ingestion; [Alfa Aesar MSDS] See t-Butylhydroquinone. See 2,5-Di-t-pentylhydroquinone.

Hazard Classes and CategoriesAcute Tox. 3 (46.6%)

Sicherheit und Schutzausrüstung

Protective Action Criteria (PAC) · 3 Einträge

3.0 [mg/m3]

32 [mg/m3]

190 [mg/m3]

Toxikologische Informationen

Adverse EffectsOccupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.
Toxicity Summary · 2 Einträge

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

Sicherheitsdaten

wgk
3
tsca
TSCA listed
hs_code
29072900
RTECS-Nr.
MX5160000
risk_code
36/37/38-22
hazard_code
Xi,Xn

Chemie und Industrie

Pharmakologische Informationen

MeSH Pharmacological Classification · 2 Einträge

Naturally occurring or synthetic substances that inhibit or retard oxidation reactions. They counteract the damaging effects of oxidation in animal tissues.

Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.

Verwendung und Herstellung

Uses · 2 Einträge

CIR ingredient: Di-t-Butylhydroquinone

Ca2+-ATPase antagonist. [ChemIDplus]

U.S. Production2023: 75,000 - <500,000 lb
Consumer UsesNot Known or Reasonably Ascertainable
Industry UsesNot Known or Reasonably Ascertainable
Use ClassificationCosmetics -> Antioxidant
General Manufacturing Information · 2 Einträge

All Other Basic Organic Chemical Manufacturing

1,4-Benzenediol, 2,5-bis(1,1-dimethylethyl)-: ACTIVE

Anwendungen · 2 Einträge

Beschreibung2,5-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.

Verwenden2,5-Di-tert-butylhydroquinone is the oxidation substrate used to measure the catalytic activity of the copper(II) enzyme-like catalysts.

Vor- und nachgelagerte Produkte

Anbieter50 Anbieter

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

Ergänzende Hinweise

DefinitionChEBI: A member of the class of hydroquinones that is benzene-1,4-diol substituted by tert-butyl groups at position 2 and 5.

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