2,6-DI-Tert-butylphenol

Details

• Internal ID: 43b33715-e5f2-426a-a8f6-f84ae4a0c958
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenylpropanes
• IUPAC Name: 2,6-ditert-butylphenol
• SMILES (Canonical): CC(C)(C)C1=C(C(=CC=C1)C(C)(C)C)O
• SMILES (Isomeric): CC(C)(C)C1=C(C(=CC=C1)C(C)(C)C)O
• InChI: InChI=1S/C14H22O/c1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6/h7-9,15H,1-6H3
• InChI Key: DKCPKDPYUFEZCP-UHFFFAOYSA-N
• Popularity: 752 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O
• Molecular Weight: 206.32 g/mol
• Exact Mass: 206.167065321 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 4.90

Synonyms

• 128-39-2
• Phenol, 2,6-bis(1,1-dimethylethyl)-
• 2,6-Di-t-butylphenol
• 2,6-Bis(tert-butyl)phenol
• 2,6-Bis(1,1-dimethylethyl)phenol
• Ethanox 701
• Isonox 103
• Ethyl 701
• Ethyl AN 701
• Hitec 4701
• Phenol, 2,6-di-tert-butyl-
• 2,6-Di-tert-butyl-phenol
• AN 701
• DTXSID6027052
• NSC-49175
• 21294V58PF
• DTXCID007052
• CHEBI:131421
• RefChem:445274
• 204-884-0
• 2,6-ditert-butylphenol
• 2,6 Di-tert-butylphenol
• MFCD00008820
• 2,6-Bis(t-butyl)phenol
• NSC 49175
• 2,6-(1,1-Dimethylethyl)phenol
• CHEMBL281071
• CAS-128-39-2
• CCRIS 5828
• HSDB 5616
• EINECS 204-884-0
• 2,6-di-tert-butyl phenol
• 2,6-di-tert.-butylphenol
• AI3-26293
• UNII-21294V58PF
• 2,6-ditertbutylphenol
• 2,6-di-t butylphenol
• 2,6 ditert-butylphenol
• 2,6-di-tertbutylphenol
• 2,6-ditert.butylphenol
• 2,6Di-tert-butylphenol
• 2,6-di(t-butyl)phenol
• 2,6-di-t-butyl phenol
• 2,1-dimethylethyl)phenol
• 2,6-Di- t-butylphenol
• 2,6-ditert.-butylphenol
• 2,6-di- tert-butylphenol
• 2,6-di-tert.butyl-phenol
• EC 204-884-0
• 2,6-di-tert-butyl- phenol
• 2,6-di-tert.-butyl phenol
• 2,6-di-tert.-butyl-phenol
• 2,6-di-tertiary butylphenol
• SCHEMBL38598
• SCHEMBL99193
• Phenol, 2,6-bis(t-butyl)
• BIDD:ER0032
• SCHEMBL438553
• 2,6 -di-tert.-butyl phenol
• 2,6-di-tertiary-butyl phenol
• 2,6-Di-tert-butyl-4-phenol
• 2,6-DTBP
• SCHEMBL9158392
• 2,6-Di-tert-butylhydroxybenzene
• 2,6-Di-tert-butylphenol, 99%
• BCP25862
• NSC49175
• 2,6-di-(1,1-dimethylethyl)phenol
• DI-TERT-BUTYLPHENOL, 2,6-
• Tox21_200442
• Tox21_300091
• 2,6-bis (1,1-dimethylethyl)phenol
• BDBM50240431
• SBB060428
• STL280177
• AKOS009031587
• 2,6-DI-TERT-BUTYLPHENOL [HSDB]
• NCGC00164272-01
• NCGC00164272-02
• NCGC00164272-03
• NCGC00254067-01
• NCGC00257996-01
• AC-14913
• PD180190
• SK8265000
• 1,3-DITERT.BUTYL,2-HYDROXY-BENZENE
• D0941
• NS00010301
• ST50214492
• EN300-19647
• F87064
• Q2218184
• Z104474592
• 2,6-(1,1-Dimethylethyl)phenol 2,6-bis(1,1-dimethylethyl)-pheno
• InChI=1/C14H22O/c1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6/h7-9,15H,1-6H

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
CHEMBL205	P00918	Carbonic anhydrase II	510 nM; 510 nM	Ki; Ki	PMID: 19231207; via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.35%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.56%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	88.61%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.36%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.08%	95.56%

Plants that contains it

• Oreocome striata

Cross-Links

• PubChem: 31405
• NPASS: NPC289769
• ChEMBL: CHEMBL281071