3-tert-Butyl-4-hydroxyanisole - CAS 121-00-6

Name: 3-tert-Butyl-4-hydroxyanisole
Brand: BOC Sciences
Rating: 5 (1 reviews)

Technical Data

IUPAC Name:	2-tert-butyl-4-methoxyphenol
Description:	3-tert-Butyl-4-hydroxyanisole (CAS# 121-00-6) is an antioxidant which is produced via water chlorination.
Molecular Weight:	180.24
Molecular Formula:	C11H16O2
Canonical SMILES:	CC(C)(C)C1=C(C=CC(=C1)OC)O
InChI:	InChI=1S/C11H16O2/c1-11(2,3)9-7-8(13-4)5-6-10(9)12/h5-7,12H,1-4H3
InChI Key:	MRBKEAMVRSLQPH-UHFFFAOYSA-N
Boiling Point:	269.1 °C at 760 mmHg
Melting Point:	58-64 °C
Flash Point:	313 °F
Purity:	95 %
Density:	1.009 g/cm³
Solubility:	less than 1 mg/mL at 65.3 °F
Appearance:	Butylated hydroxyanisole appears as white, Beige or slightly yellow waxy solid with an aromatic odor and a slightly bitter burning taste.
Storage:	0-6 °C
Decomposition:	When heated to decomposition it emits acrid smoke and irritating fumes
MDL:	MFCD00040484
LogP:	2.69830

GHS Hazard Statement:	Not Classified
Precautionary Statement:	P201, P202, P261, P264, P270, P271, P273, P280, P281, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P308+P313, P310, P312, P321, P330, P332+P313, P337+P313, P362, P391, P403+P233, P405, and P501
Signal Word:	Danger

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PMID	Publication Date	Title	Journal
32179172	20200605	Involvement of tumor necrosis factor-α, interferon gamma-γ, and interleukins 1β, 6, and 10 in immunosuppression due to long-term exposure to five common food preservatives in rats	Gene
31729792	20200101	In vitro effects of standard antioxidants on lactoperoxidase enzyme-A molecular docking approach	Journal of biochemical and molecular toxicology
30844440	20190501	Mkp-1 is required for chemopreventive activity of butylated hydroxyanisole and resveratrol against colitis-associated colon tumorigenesis	Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association
28927898	20171101	Developmental toxicity assessment of common excipients using a stem cell-based in\xa0vitro morphogenesis model	Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association
28583816	20170801	Tert-butylhydroquinone protects PC12\xa0cells against ferrous sulfate-induced oxidative and inflammatory injury via the Nrf2/ARE pathway	Chemico-biological interactions

Complexity:	160
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	180.115029749
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	180.115029749
Rotatable Bond Count:	2
Topological Polar Surface Area:	29.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.2