2-tert-Butyl-1,4-benzoquinone - CAS 3602-55-9

Catalog:	BB022834
Product Name:	2-tert-Butyl-1,4-benzoquinone
CAS:	3602-55-9
Synonyms:	2-tert-butylcyclohexa-2,5-diene-1,4-dione

Technical Data

Safety and Hazards

Patents

Literatures

Computed Properties

IUPAC Name:	2-tert-butylcyclohexa-2,5-diene-1,4-dione
Description:	2-tert-Butyl-1,4-benzoquinone (CAS# 3602-55-9) is a useful research chemical.
Molecular Weight:	164.20
Molecular Formula:	C10H12O2
Canonical SMILES:	CC(C)(C)C1=CC(=O)C=CC1=O
InChI:	InChI=1S/C10H12O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6H,1-3H3
InChI Key:	NCCTVAJNFXYWTM-UHFFFAOYSA-N
Boiling Point:	227.8 °C at 760 mmHg
Melting Point:	54-58 °C
Purity:	98 %
Density:	1.092 g/cm³
Appearance:	Yellow to very dark yellow crystal or powder
LogP:	1.66690

Publication Number	Title	Priority Date
CN-113336884-A	Oil-water interface suspension water-control emulsion, and preparation method and application thereof	20210615
CN-113292516-A	Multifunctional epoxy vegetable oil-based acrylate and preparation method and application thereof	20210528
CN-113292910-A	Bio-based multifunctional flame-retardant epoxy acrylate and preparation method and application thereof	20210528
CN-113214769-A	High-thixotropy high-strength jade glue	20210521
CN-113025398-A	Method for realizing kerosene-based fuel for scramjet engine started at low Mach number	20210307

PMID	Publication Date	Title	Journal
31935363	20200201	Benzoquinone derivatives with antioxidant activity inhibit activated hepatic stellate cells and attenuate liver fibrosis in TAA-induced mice	Chemico-biological interactions
28645578	20170715	The electrophilic character of quinones is essential for the suppression of Bach1	Toxicology
27853106	20160101	Quinone-mediated induction of cytochrome P450 1A1 in HepG2 cells through increased interaction of aryl hydrocarbon receptor with aryl hydrocarbon receptor nuclear translocator	The Journal of toxicological sciences
26558468	20151201	Covalent binding of quinones activates the Ah receptor in Hepa1c1c7 cells	The Journal of toxicological sciences
25289770	20150605	Protective roles of aldo-keto reductase 1B10 and autophagy against toxicity induced by p-quinone metabolites of tert-butylhydroquinone in lung cancer A549 cells	Chemico-biological interactions

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Related Functional Groups

Carbonyl Compounds

[89908-23-6]
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[51493-02-8]
N-Methyl-N-propylcarbamoyl Chloride
[17746-05-3]
Undecanoyl chloride
[1006443-01-1]
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid
[832741-29-4]
1-(4-Bromo-5-propylthiophen-2-yl)ethanone
[1431966-64-1]
1-{2-[(3-Methoxypropyl)amino]-4-methyl-1,3-thiazol-5-yl}ethanone hydrochloride

GHS Hazard Statement:	H301 (25%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P273, P280, P301+P310, P302+P352, P304+P340, P305+P351+P338, P311, P312, P321, P330, P332+P313, P337+P313, P362, P391, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	288
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	164.083729621
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	164.083729621
Rotatable Bond Count:	1
Topological Polar Surface Area:	34.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2