ContaminantDB: 2-tert-Butyl-1,4-benzenediol

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (7)XML

Record Information

Version

1.0

Creation Date

2014-09-11 05:19:36 UTC

Update Date

2026-04-17 15:58:05 UTC

Accession Number

CHEM003815

Identification

Common Name

2-tert-Butyl-1,4-benzenediol

Class

Small Molecule

Description

2-tert-Butyl-1,4-benzenediol is found in fats and oils. 2-tert-Butyl-1,4-benzenediol is an antioxidant used in food, e.g. oils and fats. Polym. inhibitor 2-tert-Butyl-1,4-benzenediol belongs to the family of Cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
STOFF IDENT Compounds
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Food Additive
Food Toxin
Household Toxin
Metabolite
Organic Compound
Synthetic Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(1,1-Dimethylethyl)-1,4-benzenediol	ChEBI
2-t-Butyl-1,4-benzenediol	ChEBI
2-t-Butylhydroquinone	ChEBI
2-Tert-butyl(1,4)hydroquinone	ChEBI
2-Tertiary-butylhydroquinone	ChEBI
mono-Tert-butylhydroquinone	ChEBI
mono-Tertiarybutylhydroquinone	ChEBI
MTBHQ	ChEBI
t-Butyl hydroquinone	ChEBI
t-Butylhydroquinone	ChEBI
TBHQ	ChEBI
Tert-butyl-1,4-benzenediol	ChEBI
Tert-butylhydroquinone	ChEBI
Tertiary-butylhydroquinone	ChEBI
2-(1,1-Dimethylethyl)-1,4-benzenediol, 9ci	HMDB
2-(1,1-Dimethylethyl)benzene-1,4-diol	HMDB
2-Tert-butylbenzene-1,4-diol	HMDB
2-Tert-butylhydroquinone	HMDB
Banox 20ba	HMDB
Eastman MTBHQ	HMDB
EYK	HMDB
Monotertiary butyl hydroquinone	HMDB
Sustane	HMDB
Sustane TBHQ	HMDB
T-BHQ	HMDB
t-Butyl-hydroquinone	HMDB
Tenox 20	HMDB
Tenox tbho	HMDB
Tenox TBHQ	HMDB
Tenox TBHQTBHQ	HMDB
Tert-butyl-hydroquinone	HMDB
Tert-butylhydrochinone	HMDB
2-Tert-butyl-1,4-benzenediol	ChEBI

Chemical Formula

C₁₀H₁₄O₂

Average Molecular Mass

166.217 g/mol

Monoisotopic Mass

166.099 g/mol

CAS Registry Number

1948-33-0

IUPAC Name

2-tert-butylbenzene-1,4-diol

Traditional Name

tert-butylhydroquinone

SMILES

CC(C)(C)C1=CC(O)=CC=C1O

InChI Identifier

InChI=1S/C10H14O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6,11-12H,1-3H3

InChI Key

BGNXCDMCOKJUMV-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
Hydroquinone
1-hydroxy-2-unsubstituted benzenoid
Phenol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

hydroquinones (CHEBI:78886 )

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Membrane

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Solid

Appearance

White powder.

Experimental Properties

Property	Value
Melting Point	127 - 129 °C
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	2.75 g/L	ALOGPS
logP	2.61	ALOGPS
logP	2.91	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	9.94	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	48.69 m³·mol⁻¹	ChemAxon
Polarizability	18.38 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-2900000000-f1c81ea618f29937b9db	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0072-5290000000-a66d84718b6ad3740c7f	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0900000000-c8c9ce2ba695603664e0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-02t9-1900000000-60b2cdcb6f62608be562	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0540-9600000000-c632f069846be5a5631e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-a87a87005aabcae88abb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0900000000-944286023e85118a003e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0api-5900000000-0b55de568076ecc543d6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-066r-4900000000-4e458a1e12011a878c7f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9700000000-dbaf67fa3a2eadaf141b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9300000000-9a7c98eebcf85d0a0656	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-349584a3f625d5b5807f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0159-5900000000-5a27aa1cd764288a4c77	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0aos-9700000000-31963d7453ec788e62df	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0fk9-3900000000-b2a502fc1214548205d4	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum