Tert-Butylhydroquinone

Details

• Internal ID: f1e74747-ad73-46a4-a5ae-2fd1ecc1578e
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenylpropanes
• IUPAC Name: 2-tert-butylbenzene-1,4-diol
• SMILES (Canonical): CC(C)(C)C1=C(C=CC(=C1)O)O
• SMILES (Isomeric): CC(C)(C)C1=C(C=CC(=C1)O)O
• InChI: 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
• Popularity: 2,367 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₂
• Molecular Weight: 166.22 g/mol
• Exact Mass: 166.099379685 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.80

Synonyms

• 1948-33-0
• TBHQ
• 2-tert-Butylhydroquinone
• 2-tert-butylbenzene-1,4-diol
• T-BUTYLHYDROQUINONE
• MTBHQ
• t-Butyl hydroquinone
• 2-t-Butylhydroquinone
• Mono-tert-butylhydroquinone
• Sustane
• 2-tert-Butyl-1,4-benzenediol
• Mono-tertiarybutylhydroquinone
• tert-Butyl-1,4-benzenediol
• Tenox TBHQ
• tertiary-Butylhydroquinone
• Banox 20BA
• Hydroquinone, tert-butyl-
• 2-(1,1-Dimethylethyl)-1,4-benzenediol
• 1,4-Benzenediol, 2-(1,1-dimethylethyl)-
• 2-tert-Butyl(1,4)hydroquinone
• 2-tertiary-butylhydroquinone
• Tertiary butylhydroquinone
• tert-Butylhydrochinone
• t-BHQ
• 2-(tert-butyl)benzene-1,4-diol
• 2-t-Butyl-1,4-benzenediol
• Hydroquinone, t-butyl-
• Butylhydroquinone, tert-
• NSC 4972
• Tenox 20
• monotertiary butyl hydroquinone
• CCRIS 1447
• HSDB 838
• CHEBI:78886
• 1,4-Benzenediol (1,1-dimethylethyl)-
• NSC4972
• Eastman MTBHQ
• NSC-4972
• EINECS 217-752-2
• MFCD00002344
• BRN 0637923
• DTXSID6020220
• AI3-61039
• tert-butyl-hydroquinone
• UNII-C12674942B
• 2-(1,1-dimethylethyl)benzene-1,4-diol
• DTXCID60220
• BUTYLHYDROQUINONE,TERT-
• INS NO.319
• C12674942B
• INS-319
• EC 217-752-2
• HYDROQUINONE,TERTIARY BUTYL
• 2-tert-butyl-1,4-dihydroxybenzene
• NCGC00013051-05
• E319
• E-319
• TERT-BUTYLHYDROQUINONE (II)
• TERT-BUTYLHYDROQUINONE [II]
• 2-(tert-Butyl)benzene-1,4-diol(may occur to produce black solid)
• EYK
• TERTIARY BUTYLHYDROQUINONE (MART.)
• TERTIARY BUTYLHYDROQUINONE [MART.]
• CAS-1948-33-0
• Butylhydroquinone, t-
• tert-butyl hydroquinone
• 2-(tert-Butyl)-p-hydroquinone
• Sustane TBHQ
• Tenox TBHO
• Tenox TBHQTBHQ
• t-butyl-hydroquinone
• THBQ
• 2-t-butyl hydroquinone
• tert.-butyl hydroquinone
• 2-tert-butyl-hydroquinone
• TBHQ [INCI]
• TBHQ [FCC]
• NCIStruc1_000241
• NCIStruc2_000017
• SCHEMBL26745
• tert-Butylhydroquinone, 97%
• MLS002222348
• CHEMBL242080
• NCI4972
• WLN: QR DQ BX1&1&1
• KUC109743N
• T-BUTYLHYDROQUINONE [HSDB]
• 1,4-dihydroxy-2-tert-butylbenzene
• Tox21_110006
• Tox21_110007
• Tox21_202309
• Tox21_300081
• BDBM50065387
• CCG-37948
• NCGC00013051
• s4990
• AKOS003627061
• CS-5774
• DB07726
• 2-TERT-BUTYL-1,4-HYDROQUINONE
• NCGC00013051-01
• NCGC00013051-02
• NCGC00013051-03
• NCGC00013051-04
• NCGC00013051-06
• NCGC00013051-07
• NCGC00013051-08
• NCGC00013051-09
• NCGC00013051-10
• NCGC00090788-01
• NCGC00090788-02
• NCGC00090788-03
• NCGC00090788-04
• NCGC00254178-01
• NCGC00259858-01
• AC-10579
• BS-15862
• NCI60_004196
• SMR001253806
• SY001798
• 2-(1,1-DIMETHYLETHYL)HYDROQUINONE
• HYDROQUINONE,TERTIARY BUTYL [VANDF]
• KSC-241-078-1
• tert-Butylhydroquinone, analytical standard
• HY-100489
• B0833
• FT-0652102
• 2-(1,1-Dimethylethyl)-1,4-benzenediol, 9CI
• D70420
• EN300-120878
• Q662443
• W-107698
• BRD-K36452089-001-01-8
• BRD-K36452089-001-02-6
• F0001-0696
• Z1255402624

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL3577	P00352	Aldehyde dehydrogenase 1A1	79.4 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.85%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.50%	98.95%
CHEMBL242	Q92731	Estrogen receptor beta	90.17%	98.35%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.19%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.50%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.96%	95.56%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	84.52%	90.93%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.72%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	83.40%	94.73%

Plants that contains it

• Paeonia suffruticosa

Cross-Links

• PubChem: 16043
• LOTUS: LTS0064153
• wikiData: Q662443