CAS No.3383-21-9,3,5-DI-TERT-BUTYL-O-BENZOQUINONE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	3383-21-9
Name:	3,5-DI-TERT-BUTYL-O-BENZOQUINONE
Article Data:	249

Formula:	C₁₄H₂₀O₂
Molecular Weight:	220.312
Synonyms:	o-Benzoquinone,3,5-di-tert-butyl- (6CI,7CI,8CI);3,5-Bis(1,1-dimethylethyl)-3,5-cyclohexadiene-1,2-dione;3,5-Di-t-butyl-o-quinone;3,5-Di-tert-butyl-1,2-benzoquinone;3,5-Di-tert-butyl-o-benzoquinone;3,5-Di-tert-butyl-o-quinone;3,5-Di-tert-butylcyclohexa-3,5-diene-1,2-dione;4,6-Di-tert-butyl-1,2-benzoquinone;4,6-Di-tert-butyl-o-benzoquinone;DTBQ;NSC149061;
EINECS:	222-189-0
Density:	1.027 g/cm³
Melting Point:	112-114°C(lit.)
Boiling Point:	302.7 °C at 760 mmHg
Flash Point:	120.6 °C
Appearance:	dark red crystals or powder
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	22-24/25
PSA:	34.14000
LogP:	3.08320

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Specification

This chemical is called 3,5-Di-tert-butyl-1,2-benzoquinone, and its systematic name is 3,5-di-tert-butylcyclohexa-3,5-diene-1,2-dione. With the molecular formula of C₁₄H₂₀O₂, its molecular weight is 220.31. The CAS registry number of this chemical is 3383-21-9. Additionally, its product categories are Anthraquinones, Hydroquinones and Quinones; C13 to C14; Carbonyl Compounds; Ketones.

Other characteristics of the 3,5-Di-tert-butyl-1,2-benzoquinone can be summarised as followings: (1)ACD/LogP: 3.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.04; (4)ACD/LogD (pH 7.4): 3.04; (5)ACD/BCF (pH 5.5): 120.8; (6)ACD/BCF (pH 7.4): 120.8; (7)ACD/KOC (pH 5.5): 1076.32; (8)ACD/KOC (pH 7.4): 1076.32; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 34.14 Å²; (13)Index of Refraction: 1.504; (14)Molar Refractivity: 63.52 cm³; (15)Molar Volume: 214.5 cm³; (16)Polarizability: 25.18×10^-24cm³; (17)Surface Tension: 37.7 dyne/cm; (18)Density: 1.027 g/cm³; (19)Flash Point: 120.6 °C; (20)Enthalpy of Vaporization: 54.29 kJ/mol; (21)Boiling Point: 302.7 °C at 760 mmHg; (22)Vapour Pressure: 0.000976 mmHg at 25°C.

Production method of this chemical: The 3,5-Di-tert-butyl-1,2-benzoquinone could be obtained by the reactant of 3,5-di-tert-butyl-benzene-1,2-diol. This reaction needs the reagent of NaNO₂, AcOH. The yield is 81 %. In addition, this reaction should be taken for 1 hour at the temperature of 20°C.

The 3,5-Di-tert-butyl-1,2-benzoquinone could be obtained by the reactant of 3,5-di-tert-butyl-benzene-1,2-diol

When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. Do not breathe dust. Avoid contacting with skin and eyes.

You can still convert the following datas into molecular structure:
1.SMILES: O=C1/C(=C\C(=C/C1=O)C(C)(C)C)C(C)(C)C
2.InChI: InChI=1/C14H20O2/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9/h7-8H,1-6H3
3.InChIKey: NOUZOVBGCDDMSX-UHFFFAOYAY