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3,5-DI-TERT-BUTYL-4-HYDROXYPHENYLACETONITRILE, also known as 2,6-di-tert-butyl-4-(cyano-2-hydroxyphenyl)cyclohexa-2,5-dien-1-one, is a chemical compound with the molecular formula C20H25NO2. It is a nitrile derivative of phenolic antioxidant, known for its strong antioxidant properties and primarily used as a stabilizer in polymers and plastics. 3,5-DI-TERT-BUTYL-4-HYDROXYPHENYLACETONITRILE is synthesized through a reaction involving a 2,6-di-tert-butylphenol derivative, a strong base, and acetonitrile. Due to its potential hazards, it is typically handled and stored in a controlled environment.

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  • 1611-07-0 Structure
  • Basic information

    1. Product Name: 3,5-DI-TERT-BUTYL-4-HYDROXYPHENYLACETONITRILE
    2. Synonyms: 2-[3,5-DI(TERT-BUTYL)-4-HYDROXYPHENYL]ACETONITRILE;(3,5-DI-T-BUTYL-4-HYDROXYPHENYL)ACETONITRILE;3,5-DI-TERT-BUTYL-4-HYDROXYPHENYLACETONITRILE;3,5-Di-tert-butyl-4-hydroxyphenylacetonitrile, 98;3,5-di-tert-butyl-4-hydroxybenzyl cyanide;3,5-Bis(tert-butyl)-4-hydroxyphenylacetonitrile
    3. CAS NO:1611-07-0
    4. Molecular Formula: C16H23NO
    5. Molecular Weight: 245.36
    6. EINECS: N/A
    7. Product Categories: Aromatic Nitriles
    8. Mol File: 1611-07-0.mol
  • Chemical Properties

    1. Melting Point: 104 °C
    2. Boiling Point: 323 °C at 760 mmHg
    3. Flash Point: 149.2 °C
    4. Appearance: /
    5. Density: 0.991 g/cm3
    6. Vapor Pressure: 0.000143mmHg at 25°C
    7. Refractive Index: 1.513
    8. Storage Temp.: 2-8°C
    9. Solubility: N/A
    10. PKA: 11.67±0.40(Predicted)
    11. CAS DataBase Reference: 3,5-DI-TERT-BUTYL-4-HYDROXYPHENYLACETONITRILE(CAS DataBase Reference)
    12. NIST Chemistry Reference: 3,5-DI-TERT-BUTYL-4-HYDROXYPHENYLACETONITRILE(1611-07-0)
    13. EPA Substance Registry System: 3,5-DI-TERT-BUTYL-4-HYDROXYPHENYLACETONITRILE(1611-07-0)
  • Safety Data

    1. Hazard Codes: Xi
    2. Statements: 20/21/22
    3. Safety Statements: 22-36/37/39-45
    4. RIDADR: 3276
    5. WGK Germany:
    6. RTECS:
    7. HazardClass: 6.1
    8. PackingGroup: III
    9. Hazardous Substances Data: 1611-07-0(Hazardous Substances Data)

1611-07-0 Usage

Uses

Used in Polymer and Plastics Industry:
3,5-DI-TERT-BUTYL-4-HYDROXYPHENYLACETONITRILE is used as a stabilizer for enhancing the durability and resistance of polymers and plastics against degradation caused by heat, light, and oxygen exposure. Its strong antioxidant properties help in preventing the oxidative breakdown of polymer chains, thereby extending the service life of plastic products.
Used as an Intermediate in Organic Synthesis:
In the field of organic synthesis, 3,5-DI-TERT-BUTYL-4-HYDROXYPHENYLACETONITRILE serves as a valuable intermediate. Its unique structure and functional groups make it a useful building block for the synthesis of various organic compounds, including pharmaceuticals, agrochemicals, and specialty chemicals. Its versatility in organic reactions allows for the development of novel molecules with potential applications in different industries.

Check Digit Verification of cas no

The CAS Registry Mumber 1611-07-0 includes 7 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 4 digits, 1,6,1 and 1 respectively; the second part has 2 digits, 0 and 7 respectively.
Calculate Digit Verification of CAS Registry Number 1611-07:
(6*1)+(5*6)+(4*1)+(3*1)+(2*0)+(1*7)=50
50 % 10 = 0
So 1611-07-0 is a valid CAS Registry Number.
InChI:InChI=1/C16H23NO/c1-15(2,3)12-9-11(7-8-17)10-13(14(12)18)16(4,5)6/h9-10,18H,7H2,1-6H3

1611-07-0 Well-known Company Product Price

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  • (Code)Product description
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  • Alfa Aesar

  • (A13493)  3,5-Di-tert-butyl-4-hydroxyphenylacetonitrile, 98%   

  • 1611-07-0

  • 1g

  • 231.0CNY

  • Detail
  • Alfa Aesar

  • (A13493)  3,5-Di-tert-butyl-4-hydroxyphenylacetonitrile, 98%   

  • 1611-07-0

  • 5g

  • 939.0CNY

  • Detail

1611-07-0SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 18, 2017

Revision Date: Aug 18, 2017

1.Identification

1.1 GHS Product identifier

Product name 3,5-DI-TERT-BUTYL-4-HYDROXYPHENYLACETONITRILE

1.2 Other means of identification

Product number -
Other names 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetonitrile

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:1611-07-0 SDS

1611-07-0Relevant articles and documents

Synthesis and antioxidant activities of 3,5-dialkoxy-4-hydroxycinnamamides

Kang, Tae-Souk,Jo, Hyang-Ok,Park, Woo-Kyu,Kim, Jong-Pyung,Konishi, Yasuo,Kong, Jae-Yang,Park, No-Sang,Jung, Young-Sik

, p. 1663 - 1667 (2008/12/21)

A series of 3,5-dialkoxy-4-hydroxycinnamamides 6 and 7 was synthesized, and their antioxidant activity was assessed using the thiobarbituric acid reactive substance (TBARS) assay. Interestingly, cinnamamides with longer alkoxy groups on the C-3 and C-5 positions display enhanced inhibition, and most of the compounds in the series tested exhibit excellent lipid peroxidation inhibitory activities. Some cinamamides bearing hexyloxy or 2,6-di-tert-butyl-4-methyl phenol groups have submicromolar inhibitory activities.

Method of preparing 4-(α-hydrocarbyl-α-cyanomethyl)2,6-di-substituted phenols

-

, (2008/06/13)

4-(α-hydrocarbyl-α-cyanomethyl)2,6-di-hydrocarbyl-substituted phenols having the formula STR1 wherein R1 and R2 are the same or different monovalent substituents selected from the group consisting of alkyl, aralkyl and cyclic alkyl radicals and R3 is selected from hydrogen, hydrocarbyl radicals, substituted hydrocarbyl radicals and hydrocarbyloxy radicals are prepared by reacting an N,N-di-hydrocarbyl-4-(α-hydrocarbyl-α-aminomethyl)2,6-di-hydrocarbyl-substituted phenol having the formula STR2 wherein R1, R2 and R3 are as defined above and R4 and R5 are the same or different and are selected from hydrogen, hydrocarbyl radicals and substituted hydrocarbyl radicals with an alkali metal cyanide or an alkaline earth metal cyanide in a suitable solvent. The 4-(α-hydrocarbyl-α-cyanomethyl)2,6-di-substituted phenol thus formed can readily be converted to the corresponding 4-(α-hydrocarbyl-α-cyanomethyl)phenol by dealkylating the substituent groups ortho to the hydroxyl group from the 4-(α-hydrocarbyl-α-cyanomethyl)2,6-di-substituted phenol which then can be converted on hydrolysis to the corresponding α-hydrocarbyl-4-hydroxyphenylacetic acid. These acids have utility as insecticidal and acaricidal intermediates and are deemed to have utility as insecticides themselves as are the 4-(α-hydrocarbyl-α-cyanomethyl)2,6-di-substituted phenols of the present invention.

Preparation of 4-(α-hydrocarbyl-α-cyanomethyl)-2,6-di-substituted phenols

-

, (2008/06/13)

4-(α-hydrocarbyl-α-cyanomethyl)2,6-di-substituted phenols having the formula STR1 wherein R1 and R2 are the same or different monovalent substituents selected from the group consisting of alkyl, aralkyl and cyclic alkyl radicals and R3 is selected from hydrogen, hydrocarbyl radicals, substituted hydrocarbyl radicals and hydrocarbyloxy radicals are prepared by reacting a 4-(α-hydrocarbyl-α-hydrocarbyloxymethyl)2,6-di-substituted phenol having the formula STR2 wherein R1, R2 and R3 are as defined above and R4 is selected from hydrocarbyl radicals or substituted hydrocarbyl radicals with an alkali metal cyanide or an alkaline earth metal cyanide in a suitable solvent. The 4-(α-hydrocarbyl-α-cyanomethyl)2,6-di-substituted phenol thus formed can readily be converted to the corresponding 4-(α-hydrocarbyl-α-cyanomethyl)phenol by dealkylating the substituent groups ortho to the hydroxyl group from the 4-(α-hydrocarbyl-α-cyanomethyl)2,6-di-substituted phenol which then can be converted on hydrolysis to the corresponding α-hydrocarbyl-4-hydroxyphenylacetic acid. These acids have utility as insecticidal and acaricidal intermediates and are deemed to have utility as insecticides themselves as are the 4-(α-hydrocarbyl-α-cyanomethyl)2,6-di-substituted phenols of the present invention.

Electrochemical Oxidation, VII. Synthesis and Structure of 7-tert-Butyl-2-methylbenzoxazoles

Dreher, Eberhard-Ludwig,Bracht, Juergen,El-Mobayed, Medhat,Huetter, Peter,Winter, Werner,Rieker, Anton

, p. 288 - 308 (2007/10/02)

Anodic oxidation of 15 tert-butylphenols 1a - o in absolute acetonitrile or acetonitrile/perchloric acid leads to the corresponding 7-tert-butyl-2-methylbenzoxazoles 3a - o.The proof of the structure was achieved by independent synthesis of 3k, and by 13C NMR spectroscopy as well as by X-ray analysis of 7-tert-butyl-2-methyl-5-benzoxazolecarbaldehyde (3j).The influence of the supporting electrolyte on the formation of the oxidation products is discussed.

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