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1020-31-1,MFCD00008819
Catalog No.:AA00066A
1020-31-1 | 3,5-Di-tert-butylcatechol
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1g
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$22.00   $15.00
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5g
95%
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$50.00   $35.00
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25g
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$136.00   $95.00
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100g
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500g
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  • Technical Information
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  • Technical Information
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Technical Information
Catalog Number:
AA00066A
Chemical Name:
3,5-Di-tert-butylcatechol
CAS Number:
1020-31-1
Molecular Formula:
C14H22O2
Molecular Weight:
222.3233
MDL Number:
MFCD00008819
IUPAC Name:
3,5-ditert-butylbenzene-1,2-diol
InChI:
InChI=1S/C14H22O2/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9/h7-8,15-16H,1-6H3
InChI Key:
PJZLSMMERMMQBJ-UHFFFAOYSA-N
SMILES:
Oc1cc(cc(c1O)C(C)(C)C)C(C)(C)C
EC Number:
213-816-9
UNII:
1328KN3F8B
NSC Number:
59767
Properties
Computed Properties
 
Complexity:
234  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
222.162g/mol
Formal Charge:
0
Heavy Atom Count:
16  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
222.328g/mol
Monoisotopic Mass:
222.162g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
40.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6  

Synonyms
 
3,5-di-t-butyl catechol 
3,5-di-tert-butylcatechol 
1,2-Benzenediol, 3,5-di(1,1-dimethylethyl)- 
Pyrocatechol, 3,5-di-tert-butyl- 
3,5-ditert-butylbenzene-1,2-diol 
MFCD00008819 
NSC 59767 
3,5-bis(tert-butyl)benzene-1,2-diol 
PJZLSMMERMMQBJ-UHFFFAOYSA-N 
1328KN3F8B 
FR-0706 
3,5-Di-tert-butyl-1,2-dihydroxybenzene 
3,5-Di-tert-butylcatechol 
W-108890 
3,5-Di-tert-butylcatechol, 99% 
CCRIS 5827 
EINECS 213-816-9 
3,5-di(tert-butyl)benzene-1,2-diol 
3,5-di-t-butylcathechol 
ACMC-1BWX5 
3,5-Ditert-butyl-catechol 
3,5-ditertiarybutylcatechol 
AC1L24MH 
1020-31-1 
3,5-di-tert-butyl catechol 
3,5-di-tertio-butylcatechol 
Oprea1_834691 
3,5-Di(tert-butyl)catechol 
KSC448A4J 
SCHEMBL247483 
Pyrocatechol,5-di-tert-butyl- 
Jsp000256 
CHEMBL1795400 
DTXSID4061414 
3,5-Di-tert-butylpyrocatechol 
CTK3E8044 
KS-00000WJY 
ZINC57141 
3,5-Di-tert-butylcatechol, 98% 
NSC59767 
ZX-AT006786 
1, 3,5-di(1,1-dimethylethyl)- 
ANW-14633 
NSC-59767 
SBB007986 
3,5-Di-t-butylcatechol 
1, 3,5-bis(1,1-dimethylethyl)- 
3,5-Bis(1,1-dimethylethyl)catechol 
3,5-Di-tert-butyl-1,2-benzenediol 
3,5-di(tert-butyl)-1,2-benzenediol 
AKOS015837934 
MCULE-8096353199 
OR22089 
PS-7820 
RTR-000536 
AJ-09609 
3,5-di-tert-butylbenzene-1,2-diol 
AK114190 
AN-48330 
CC-13715 
CJ-00452 
SC-47210 
SY011188 
ZB002004 
1,2-Dihydroxy-3,5-di(tert-butyl)benzene 
1,2-dihydroxy-3,5-di-tert-butyl benzene 
AX8082984 
1,2-Benzenediol, 3,5-bis(1,1-dimethylethyl)- 
DB-080799 
TR-000536 
D2432 
FT-0614737 
ST50308121 
MFCD00008819 (95%) 
A800501 
C-34751 
I01-7037 
F0001-0073 
4,6-Di-tert-butylpyrocatechol 
Z1259339912 
1,2-Benzenediol,3,5-bis(1,1-dimethylethyl)-,labeled with oxygen-18(9ci) 
881376-69-8 
InChI=1/C14H22O2/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9/h7-8,15-16H,1-6H 
C14H22O2 
CID66099 
ZINC00057141 
ACN-040348 
C14-H22-O2 
R119 
UNII-1328KN3F8B 
1,3-Di(dimethylethyl)-4,5-dihydroxybenzene 
3,5-Di-tert-butylcatechol, 98% - 25G 25g 
122983-47-5 
Literature

Title: Insertion of a hydroxido bridge into a diphenoxido dinuclear copper(II) complex: drastic change of the magnetic property from strong antiferromagnetic to ferromagnetic and enhancement in the catecholase activity.

Journal: Inorganic chemistry 20121001

Title: Radical pathway in catecholase activity with zinc-based model complexes of compartmental ligands.

Journal: Inorganic chemistry 20120820

Title: Synthesis, crystal structures, magnetic properties and catecholase activity of double phenoxido-bridged penta-coordinated dinuclear nickel(II) complexes derived from reduced Schiff-base ligands: mechanistic inference of catecholase activity.

Journal: Inorganic chemistry 20120806

Title: 3,5-Di-t-butyl catechol is a potent human ryanodine receptor 1 activator, not suitable for the diagnosis of malignant hyperthermia susceptibility.

Journal: Pharmacological research 20120701

Title: Mechanistic insight on the catecholase activity of dinuclear copper complexes with distant metal centers.

Journal: Dalton transactions (Cambridge, England : 2003) 20120428

Title: Antiferromagnetic porous metal-organic framework containing mixed-valence [Mn(II)4Mn(III)2(μ4-O)2]10+ units with catecholase activity and selective gas adsorption.

Journal: Inorganic chemistry 20120402

Title: Synthesis, magnetostructural correlation, and catalytic promiscuity of unsymmetric dinuclear copper(II) complexes: models for catechol oxidases and hydrolases.

Journal: Inorganic chemistry 20120206

Title: Iron(III) complexes of N2O and N3O donor ligands as functional models for catechol dioxygenase enzymes: ether oxygen coordination tunes the regioselectivity and reactivity.

Journal: Dalton transactions (Cambridge, England : 2003) 20110828

Title: Heterobridged dinuclear, tetranuclear, dinuclear-based 1-d, and heptanuclear-based 1-D complexes of copper(II) derived from a dinucleating ligand: syntheses, structures, magnetochemistry, spectroscopy, and catecholase activity.

Journal: Inorganic chemistry 20110815

Title: Immobilization of MP-11 into a mesoporous metal-organic framework, MP-11@mesoMOF: a new platform for enzymatic catalysis.

Journal: Journal of the American Chemical Society 20110713

Title: Discovery of novel SERCA inhibitors by virtual screening of a large compound library.

Journal: European journal of medicinal chemistry 20110501

Title: Mononuclear iron(III) complexes of 3N ligands in organized assemblies: spectral and redox properties and attainment of regioselective extradiol dioxygenase activity.

Journal: Dalton transactions (Cambridge, England : 2003) 20110307

Title: Copper (II) complexes of the anti-inflammatory drug naproxen and 3-pyridylmethanol as auxiliary ligand. Characterization, superoxide dismutase and catecholase--mimetic activities.

Journal: European journal of medicinal chemistry 20100901

Title: A functional model of extradiol-cleaving catechol dioxygenases: mimicking the 2-his-1-carboxylate facial triad.

Journal: Inorganic chemistry 20100517

Title: A unique nickel system having versatile catalytic activity of biological significance.

Journal: Inorganic chemistry 20100405

Title: An artificial di-iron oxo-protein with phenol oxidase activity.

Journal: Nature chemical biology 20091201

Title: Mono- and dinuclear manganese(III) complexes showing efficient catechol oxidase activity: syntheses, characterization and spectroscopic studies.

Journal: Dalton transactions (Cambridge, England : 2003) 20091028

Title: Iron(III) complexes of tripodal monophenolate ligands as models for non-heme catechol dioxygenase enzymes: correlation of dioxygenase activity with ligand stereoelectronic properties.

Journal: Inorganic chemistry 20090921

Title: New family of ferric spin clusters incorporating redox-active ortho-dioxolene ligands.

Journal: Inorganic chemistry 20090817

Title: Molecular structure and catechol oxidase activity of a new copper(I) complex with sterically crowded monodentate N-donor ligand.

Journal: Journal of inorganic biochemistry 20090301

Title: Structural, magnetic, electrochemical, catalytic, DNA binding and cleavage studies of new macrocyclic binuclear copper(II) complexes.

Journal: Journal of inorganic biochemistry 20090301

Title: Redox activation of alkene ligands in platinum complexes with non-innocent ligands.

Journal: Inorganic chemistry 20090119

Title: A novel tripodal ligand containing three different N-heterocyclic donor functions and its application in catechol dioxygenase mimicking.

Journal: Chemistry (Weinheim an der Bergstrasse, Germany) 20090101

Title: Synthesis, structure, spectra and reactivity of iron(III) complexes of facially coordinating and sterically hindering 3N ligands as models for catechol dioxygenases.

Journal: Dalton transactions (Cambridge, England : 2003) 20081228

Title: Mimicking the intradiol catechol cleavage activity of catechol dioxygenase by high-spin iron(III) complexes of a new class of a facially bound [N2O] ligand.

Journal: Inorganic chemistry 20081215

Title: Structural motifs of diiodine complexes with amides and thioamides.

Journal: Dalton transactions (Cambridge, England : 2003) 20081014

Title: Catechol oxidase activity of a series of new dinuclear copper(II) complexes with 3,5-DTBC and TCC as substrates: syntheses, X-ray crystal structures, spectroscopic characterization of the adducts and kinetic studies.

Journal: Inorganic chemistry 20080818

Title: Novel iron(III) complexes of sterically hindered 4N ligands: regioselectivity in biomimetic extradiol cleavage of catechols.

Journal: Inorganic chemistry 20080804

Title: Oxidative C-H and C-C bond cleavage by a (2,2'-bipyridine)copper(I) chloride complex.

Journal: Inorganic chemistry 20080721

Title: Copper(II), nickel(II) and zinc(II) complexes of N-acetyl-His-Pro-His-His-NH2: equilibria, solution structure and enzyme mimicking.

Journal: Journal of inorganic biochemistry 20080701

Title: Binuclear copper(II) complexes with N4O3 coordinating heptadentate ligand: synthesis, structure, magnetic properties, density-functional theory study, and catecholase activity.

Journal: Inorganic chemistry 20080519

Title: Effect of water on the catalytic oxidation of catechols.

Journal: Journal of the American Chemical Society 20080416

Title: Copper(ii) complexes of a polydentate imidazole-based ligand. pH effect on magnetic coupling and catecholase activity.

Journal: Dalton transactions (Cambridge, England : 2003) 20080414

Title: Catechol oxidase and phenoxazinone synthase activity of a manganese(II) isoindoline complex.

Journal: Journal of inorganic biochemistry 20080401

Title: Macromolecular salen catalyst with largely enhanced catalytic activity.

Journal: Organic letters 20080117

Title: Oxidative double dehalogenation of tetrachlorocatechol by a bio-inspired CuII complex: formation of chloranilic acid.

Journal: Chemistry (Weinheim an der Bergstrasse, Germany) 20080101

Title: Iron(III) complexes of tridentate 3N ligands as functional models for catechol dioxygenases: the role of ligand N-alkyl substitution and solvent on reaction rate and product selectivity.

Journal: Inorganic chemistry 20071126

Title: Iron(III) complexes with a tripodal N3O ligand containing an internal base as a model for catechol intradiol-cleaving dioxygenases.

Journal: Inorganic chemistry 20071029

Title: Iron(III)-catecholato complexes as structural and functional models of the intradiol-cleaving catechol dioxygenases.

Journal: Inorganic chemistry 20071001

Title: Structure-catalytic function relationship of SiO2-immobilized mononuclear Cu complexes: an EPR study.

Journal: Langmuir : the ACS journal of surfaces and colloids 20070925

Title: A new tripodal iron(III) monophenolate complex: effects of ligand basicity, steric hindrance, and solvent on regioselective extradiol cleavage.

Journal: Inorganic chemistry 20070723

Title: Synthesis, characterization and properties of some divalent metal(II) complexes: their electrochemical, catalytic, thermal and antimicrobial activity studies.

Journal: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20070701

Title: Synthesis, structure, redox properties and azide binding for a series of biphenyl-based Cu(II) complexes.

Journal: Dalton transactions (Cambridge, England : 2003) 20070628

Title: Cyclometallated iridium and platinum complexes with noninnocent ligands.

Journal: Inorganic chemistry 20070514

Title: Mechanisms of the antispasmodic activity of 3,5-di-t-butyl catechol (DTCAT) on rat vascular smooth muscles.

Journal: European journal of pharmacology 20070430

Title: Catecholase activity of dicopper(II)-bispidine complexes: stabilities and structures of intermediates, kinetics and reaction mechanism.

Journal: Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry 20070101

Title: Biomimetic oxidation of 3,5-di-tert-butylcatechol by dioxygen via Mn-enhanced base catalysis.

Journal: Inorganic chemistry 20060904

Title: Iron(III) complexes of certain meridionally coordinating tridentate ligands as models for non-heme iron enzymes: the role of carboxylate coordination.

Journal: Journal of inorganic biochemistry 20060901

Title: Catecholase activity of a copper(II) complex with a macrocyclic ligand: unraveling catalytic mechanisms.

Journal: Chemistry (Weinheim an der Bergstrasse, Germany) 20060807

Title: New unsymmetric dinuclear Cu(II)Cu(II) complexes and their relevance to copper(II) containing metalloenzymes and DNA cleavage.

Journal: Journal of inorganic biochemistry 20060501

Title: Zeolite framework stabilized copper complex inspired by the 2-His-1-carboxylate facial triad motif yielding oxidation catalysts.

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Title: Kinetic and mechanistic studies of vanadium-based, extended catalytic lifetime catechol dioxygenases.

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Title: Solution chemical properties and catecholase-like activity of the copper(II)-Ac-His-His-Gly-His-OH system, a relevant functional model for copper containing oxidases.

Journal: Dalton transactions (Cambridge, England : 2003) 20051007

Title: Vanadium-based, extended catalytic lifetime catechol dioxygenases: evidence for a common catalyst.

Journal: Journal of the American Chemical Society 20050629

Title: Aerobic catechol oxidation catalyzed by a bis(mu-oxo)dimanganese(III,III) complex via a manganese(II)-semiquinonate complex.

Journal: Inorganic chemistry 20050516

Title: Functional models for catechol dioxygenases: iron(III) complexes of cis-facially coordinating linear 3N ligands.

Journal: Journal of inorganic biochemistry 20050501

Title: 3,5-di-t-butylcatechol (DTCAT) as an activator of rat skeletal muscle ryanodine receptor Ca2+ channel (RyRC).

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Title: Hydrogen atom vs electron transfer in catecholase-mimetic oxidations by superoxometal complexes. Deuterium kinetic isotope effects.

Journal: Dalton transactions (Cambridge, England : 2003) 20050121

Title: Characterization and biomimetic study of a hydroxo-bridged dinuclear phenanthroline cupric complex encapsulated in mesoporous silica: models for catechol oxidase.

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Title: Dinuclear and mononuclear manganese(IV)-radical complexes and their catalytic catecholase activity.

Journal: Dalton transactions (Cambridge, England : 2003) 20041121

Title: Iron(III) complexes of sterically hindered tetradentate monophenolate ligands as functional models for catechol 1,2-dioxygenases: the role of ligand stereoelectronic properties.

Journal: Inorganic chemistry 20041004

Title: Mechanistic insight into the catechol oxidase activity by a biomimetic dinuclear copper complex.

Journal: Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry 20041001

Title: Unique example of flexible phenol coordination in mononuclear manganese compounds.

Journal: Dalton transactions (Cambridge, England : 2003) 20040507

Title: A critical evaluation of the factors determining the effect of intramolecular hydrogen bonding on the O-H bond dissociation enthalpy of catechol and of flavonoid antioxidants.

Journal: Chemistry (Weinheim an der Bergstrasse, Germany) 20040220

Title: Syntheses, structural properties and catecholase activity of copper(II) complexes with reduced Schiff base N-(2-hydroxybenzyl)-amino acids.

Journal: Dalton transactions (Cambridge, England : 2003) 20040107

Title: Novel iron(III) complexes of tripodal and linear tetradentate bis(phenolate) ligands: close relevance to intradiol-cleaving catechol dioxygenases.

Journal: Inorganic chemistry 20031215

Title: Catalytic oxidation of 3,5-Di-tert-butylcatechol by a series of mononuclear manganese complexes: synthesis, structure, and kinetic investigation.

Journal: Inorganic chemistry 20031006

Title: Structural and functional models for the dinuclear copper active site in catechol oxidases. Synthesis, X-ray crystal structures, magnetic and spectroscopic properties of mu-methoxo-bridged dinuclear copper(II) complexes with N-substituted sulfonamide ligands.

Journal: Journal of inorganic biochemistry 20030901

Title: Effects of aminoacids on the autooxidation of 3,5-di-tert-butylcatechol in the presence of surface-active copper(II) complexes.

Journal: Journal of colloid and interface science 20021115

Title: The role of hydrogen bonding on the h-atom-donating abilities of catechols and naphthalene diols and on a previously overlooked aspect of their infrared spectra.

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Title: Synthesis, structure and catechol-oxidase activity of copper(II) complexes of 17-hydroxy-16-(N-3-oxo-prop-1-enyl)amino steroids.

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Title: Substrate binding in catechol oxidase activity: biomimetic approach.

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Title: Naphthalene diols: a new class of antioxidants intramolecular hydrogen bonding in catechols, naphthalene diols, and their aryloxyl radicals.

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Title: Catecholase activity of a series of dicopper(II) complexes with variable Cu-OH(phenol) moieties.

Journal: Inorganic chemistry 20020408

Title: Dicopper(II) complexes of H-BPMP-type ligands: pH-induced changes of redox, spectroscopic ((19)F NMR studies of fluorinated complexes), structural properties, and catecholase activities.

Journal: Inorganic chemistry 20020211

Title: Bond dissociation enthalpies of polyphenols: the importance of cooperative effects.

Journal: The Journal of organic chemistry 20020208

Title: Tuning the activity of catechol oxidase model complexes by geometric changes of the dicopper core.

Journal: Chemistry (Weinheim an der Bergstrasse, Germany) 20020104

Title: Copper(II) complexes of aminocarbohydrate beta-ketoenaminic ligands: efficient catalysts in catechol oxidation.

Journal: Chemistry (Weinheim an der Bergstrasse, Germany) 20010518

Title: Structural correlation of catecholase-like activities of oxy-bridged dinuclear copper(II) complexes.

Journal: Journal of inorganic biochemistry 20010401

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