2,6-Di-tert-butylphenol - CAS 128-39-2

Catalog:	BB006901
Product Name:	2,6-Di-tert-butylphenol
CAS:	128-39-2
Synonyms:	Phenol, 2,6-bis(1,1-dimethylethyl)-; 2,6-Bis(1,1-dimethylethyl)phenol; Phenol, 2,6-di-tert-butyl-; 2,6-Bis(tert-butyl)phenol; 2,6-Di-(1,1-Dimethylethyl)phenol; 2,6-Di-t-butylphenol; 2,6-Di-tert-butyl-4-phenol; 2,6-Di-tert-butylhydroxybenzene; 2,6-tert-Butylphenol; Agidol 0; Aladdin 1138077; AN 701; Antioxidant T 502; Ethanox 4701; Ethanox 4733; Ethyl 701; Ethyl AN 701; Hitec 4701; Isonox 103; Kerobit TP 26; KY 02; Na Lube AO 242; NSC 49175; T 502; T 502 (antioxidant)
Application:	Used as an intermediate and an antioxidant in aviation gasoline; Used as an intermediate for the production of higher molecular weight phenolic antioxidants; Also used as an oxidation inhibitor and stabilizer for fuel, oil, and gasoline.

Technical Data

Related CAS:	50356-17-7 (Deleted CAS)
IUPAC Name:	2,6-ditert-butylphenol
Molecular Weight:	206.32
Molecular Formula:	C14H22O
Canonical SMILES:	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
Boiling Point:	253°C
Melting Point:	37°C
Flash Point:	118ºC
Purity:	95%
Density:	0.914 g/cm3
Solubility:	Soluble in Acetone, Alcohol, Benzene, Carbontetrachloride, Diethyl Ether, Ethyl Alcohol
Appearance:	Clear to pale yellow semi soild
Storage:	Store at 2-8°C
MDL:	MFCD00008820
LogP:	3.98720
Refractive Index:	1.5312
Stability:	Stable. Incompatible with acid chlorides, acid anhydrides, bases, brass, copper, copper alloys, oxidizing agents.
Vapor Pressure:	<0.01 mm Hg ( 20 °C)

GHS Hazard Statement:	H315 (95.92%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P391, P403+P233, P405, and P501
Signal Word:	Warning

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PMID	Publication Date	Title	Journal
33352258	20210301	In vitro screening for chemical inhibition of the iodide recycling enzyme, iodotyrosine deiodinase	Toxicology in vitro : an international journal published in association with BIBRA
22422058	20120425	Antioxidant-substituted tetrapyrazinoporphyrazine as a fluorescent sensor for basic anions	Chemical communications (Cambridge, England)
21875068	20111012	Reversible photoredox switching of porphyrin-bridged bis-2,6-di-tert-butylphenols	Journal of the American Chemical Society
21106277	20110101	Design, synthesis and pharmacobiological evaluation of novel acrylic acid derivatives acting as lipoxygenase and cyclooxygenase-1 inhibitors with antioxidant and anti-inflammatory activities	European journal of medicinal chemistry
21687598	20110101	In Vitro and In Vivo Antimalarial Activity Assays of Seeds from Balanites aegyptiaca: Compounds of the Extract Show Growth Inhibition and Activity against Plasmodial Aminopeptidase	Journal of parasitology research

Complexity:	184
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	206.167065321
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	206.167065321
Rotatable Bond Count:	2
Topological Polar Surface Area:	20.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.9