2-Butenenitrile - ≥98% , CAS No.4786-20-3

CAS: 4786-20-3 Cat. No.: B111228 Molecular Weight: 67.09 Beilstein Registry Number: 1719747 EC Number: 225-335-1

GRADE & PURITY ≥98%

Synonyms

CROTONONITRILE | crotono-nitrile | Crotonitrile | 2-Butenenitrile, mixture of cis and trans | EINECS 225-335-1 | E74GS2HL23 | 1-Propenyl cyanide | CHEBI:191223 | trans-Crotononitrile | 2-Butenenitrile | C3132 | crotonitril | trans-but-2-enenitrile | 2-BUT

Storage

Room temperature

Shipped In

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Overview

Neurotoxic properties of crotononitrile have been investigated. Mechanism of the Baylis-Hillman reaction of crotononitrile and benzaldehyde in the presence of 1,4-diazabicyclo[2,2,2]octane (catalyst) has been investigated.

Specifications

Synonyms

CROTONONITRILE | crotono-nitrile | Crotonitrile | 2-Butenenitrile, mixture of cis and trans | EINECS 225-335-1 | E74GS2HL23 | 1-Propenyl cyanide | CHEBI:191223 | trans-Crotononitrile | 2-Butenenitrile | C3132 | crotonitril | trans-but-2-enenitrile | 2-BUT

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488190863
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190863
• Canonical Smiles: CC=CC#N
• IUPAC Name: (E)-but-2-enenitrile
• InChIKey: NKKMVIVFRUYPLQ-NSCUHMNNSA-N
• INCHI: 1S/C4H5N/c1-2-3-4-5/h2-3H,1H3/b3-2+
• Isomeric SMILES: C/C=C/C#N
• WGK Germany: 3
• RTECS: GQ6322000
• UN Number: 1993
• Packing Group: III
• Molecular Weight: 67.09
• Beilstein: 1719747
• Reaxy-Rn: 1098388
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1098388&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Organic cyanides

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Organic cyanides
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitriles
• Alternative Parents: Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Nitrile - Carbonitrile - Organopnictogen compound - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as nitriles. These are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

CTSB Tchem Cathepsin B (3822 Activities)

Discover Target: CTSB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.418-1.42
• Flash Point(°F): 60.8 °F
• Flash Point(°C): 17 °C
• Boil Point(°C): 116°C
• Molecular Weight: 67.090 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 67.0422 Da
• Monoisotopic Mass: 67.0422 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 5
• Formal Charge: 0
• Complexity: 72.900
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1