Methyl 2-cyano-3-methylbut-2-enoate - ≥97% , CAS No.6666-75-7

CAS: 6666-75-7 Cat. No.: M294381 Molecular Weight: 139.15 EC Number: 654-655-8

GRADE & PURITY ≥97%

Synonyms

2-Cyano-3-methyl-but-2-enoic acid methyl ester | A867410 | SY035925 | AC2392 | Methyl 2-Cyano-3-methyl-2-butenoate | methyl 2-cyano-3-methyl-but-2-enoate | methyl 2-cyano-3-methylbut-2-enoate | FT-0721466 | Methyl2-Cyano-3-methyl-2-butenoate | AKOS0226337

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

2-Cyano-3-methyl-but-2-enoic acid methyl ester | A867410 | SY035925 | AC2392 | Methyl 2-Cyano-3-methyl-2-butenoate | methyl 2-cyano-3-methyl-but-2-enoate | methyl 2-cyano-3-methylbut-2-enoate | FT-0721466 | Methyl2-Cyano-3-methyl-2-butenoate | AKOS0226337

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(=C(C#N)C(=O)OC)C
• IUPAC Name: methyl 2-cyano-3-methylbut-2-enoate
• InChIKey: UQJYFFMPKAPLJX-UHFFFAOYSA-N
• INCHI: 1S/C7H9NO2/c1-5(2)6(4-8)7(9)10-3/h1-3H3
• Isomeric SMILES: CC(=C(C#N)C(=O)OC)C
• Molecular Weight: 139.15
• Reaxy-Rn: 1760425
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1760425&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Methyl esters Enoate esters Nitriles Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
• 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

Chemical and Physical Properties

• Refractive Index: 1.447
• Flash Point(°C): 93.4ºC
• Boil Point(°C): 220.2ºC at 760 mmHg
• Molecular Weight: 139.150 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 139.063 Da
• Monoisotopic Mass: 139.063 Da
• Topological Polar Surface Area: 50.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 215.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1