2,6-Di-tert-butyl-4-methylphenol - CAS 128-37-0

Technical Data

IUPAC Name:	2,6-ditert-butyl-4-methylphenol
Description:	2,6-Di-Tert-Butyl-4-Methylphenol is commonly used as an antioxidant in food and pharmaceutical gels, creams, liquids, gelatin capsules and tablets.
Molecular Weight:	220.35
Molecular Formula:	C15H24O
Canonical SMILES:	CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C
InChI:	InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3
InChI Key:	NLZUEZXRPGMBCV-UHFFFAOYSA-N
Boiling Point:	265 °C
Melting Point:	69-71°C
Flash Point:	126.7°C
Purity:	> 99.0% (GC)
Density:	1.048 g/cm³ (20°C)
Solubility:	Soluble in chloroform (slightly), ethyl acetate (slightly), methanol (slightly).
Appearance:	White to off-white solid
Storage:	Room Temperature
MDL:	MFCD00011644
LogP:	4.29560
Refractive Index:	1.4859
Stability:	Stable, but light-sensitive. Incompatible with acid chlorides, acid anhydrides, brass, copper, copper alloys, steel, bases, oxidizing agents. Combustible.
Vapor Pressure:	<0.01 mm Hg ( 20 °C)

GHS Hazard Statement:	H400 (43.35%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement:	P273, P391, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
US-11001553-B1	Process for the synthesis of 2-nitratoethyl acrylate (2NEA)	20201022
US-11033516-B1	Combination therapies with disulfiram	20200918
US-11028300-B1	Environmentally friendly refrigerant compositions	20200916
US-2020299431-A1	Metallocene Polyethylene for Pipe Applications	20200605
US-11045434-B1	Niclosamide formulations for treating disease	20200401

PMID	Publication Date	Title	Journal
33017620	20201215	Mutagenicity of 7-ketocholesterol in CHO cells: The role of lipid peroxidation	Toxicology
31729792	20200101	In vitro effects of standard antioxidants on lactoperoxidase enzyme-A molecular docking approach	Journal of biochemical and molecular toxicology
28257057	20170301	Purification and Identification of Antioxidant Peptides from Protein Hydrolysate of Scalloped Hammerhead (Sphyrna lewini) Cartilage	Marine drugs
27588890	20170201	Toxicity of lithium on isolated heart mitochondria and cardiomyocyte: A justification for its cardiotoxic adverse effect	Journal of biochemical and molecular toxicology
24021950	20131201	Activity, inhibition, and induction of cytochrome P450 2J2 in adult human primary cardiomyocytes	Drug metabolism and disposition: the biological fate of chemicals

Complexity:	207
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	220.182715385
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	220.182715385
Rotatable Bond Count:	2
Topological Polar Surface Area:	20.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	5.3