2,6-Di-tert-butylhydroquinone

HCID 75550

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 2444-28-2
Standard SMILES: CC(C)(C)c1cc(O)cc(C(C)(C)C)c1O
InChIKey: JFGVTUJBHHZRAB-UHFFFAOYSA-N
Molecular formula: C14H22O2
Average molar mass: 222.32 g/mol
Monoisotopic mass: 222.16197994

Overview

2,6-Di-tert-butyl-1,4-benzenediol is an alkylbenzene.

Names & identifiers

Preferred name: 2,6-Di-tert-butylhydroquinone
IUPAC: 2,6-ditert-butylbenzene-1,4-diol
English name: 2,6-di-tert-butylhydroquinone
Molecular formula: C14H22O2
Molecular weight: 222.32

Names & synonyms

2444-28-22,6-Di-tert-butylhydroquinone1,4-Benzenediol, 2,6-bis(1,1-dimethylethyl)-2,6-Di-tert-butyl-1,4-benzenediol2,6-Di-tert-butyl-hydroquinoneRW7RBM89DCHydroquinone, 2,6-di-tert-butyl-EINECS 219-481-52,6-Di-tert-butyl-1,4-dihydroxybenzeneDTXSID50624232,6-DI-TERT-BUTYL-P-HYDROQUINONE2,6-DI-TERT-BUTYLBENZOHYDROQUINONE

Show more names

2,6-DI-TERT-BUTYL-HYDROQUINOL3,5-Di-tert-butyl-1,4-benzenediol

2,6-DI-TERT-BUTYL-1,4-HYDROQUINONE3,5-DI-TERT-BUTYL-1,4-HYDROQUINONERefChem:445273DTXCID5037078219-481-52,6-di-tert-butylbenzene-1,4-diol2,6-ditert-butylbenzene-1,4-diol2,6-di-t-butylhydroquinone

Database identifiers

CAS: 2444-28-2
PubChem CID: 75550
DTXSID: DTXSID5062423
ChEMBL: CHEMBL375695
ChEBI: CHEBI:174144
UNII: RW7RBM89DC
EC Number: 219-481-5
Nikkaji: J102.803K

Properties

Computed structural properties

XLogP: 4.6
Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 16
Formal charge: 0
Complexity: 210

Experimental & physicochemical properties

Melting Point117 - 118 °C

Physical DescriptionSolid

Physicochemical properties

Melting point: 101.5 · 101.5-102.5 °C
Boiling point: 313.3 · 313.3±37.0 °C(Predicted)
Density: 1.012 · 1.012±0.06 g/cm3(Predicted)
pka: 10.95 · 10.95±0.23(Predicted)
FDA UNII: 7 RBM89DC · RW7RBM89DC
EPA Substance Registry System: 1 · 1,4-Benzenediol, 2,6-bis(1,1-dimethylethyl)- (2444-28-2)
Symbol(GHS): 7 · GHS07,GHS09
Signal word: Warning
Hazard statements: 411 · H411-H335-H319-H315-H302
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501
TSCA: TSCA listed

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

tsca: TSCA listed
Signal word: Warning
Symbol(GHS): GHS07,GHS09
Hazard statements: H411-H335-H319-H315-H302
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501

Chemistry & industry

Pharmacology

Cellular LocationsMembrane

Uses & manufacturing

General Manufacturing Information1,4-Benzenediol, 2,6-bis(1,1-dimethylethyl)-: INACTIVE

Applications

Uses2,6-Bis(1,1-dimethylethyl)-1,4-benzenediol can be used in the identification of urinary tract infection-causing bacteria and their antibiotic susceptibility. It is also useful in studies of sarco-endoplasmic reticulum ATPase inhibition.