1,4-dimethyl (2Z)-2-fluorobut-2-enedioate - ≥98% , CAS No.18414-17-0

CAS: 18414-17-0 Cat. No.: D955129 Molecular Weight: 162.120 EC Number: 877-522-8

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC(=O)/C=C(/C(=O)OC)\F
• IUPAC Name: dimethyl (Z)-2-fluorobut-2-enedioate
• InChIKey: ZZQHBYBCVBOUSV-ARJAWSKDSA-N
• INCHI: 1S/C6H7FO4/c1-10-5(8)3-4(7)6(9)11-2/h3H,1-2H3/b4-3-
• Molecular Weight: 162.120

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: Dicarboxylic acids and derivatives Vinylogous halides Methyl esters Enoate esters Alpha-halocarboxylic acid derivatives Vinyl fluorides Fluoroalkenes Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Dicarboxylic acid or derivatives - Alpha-halocarboxylic acid derivative - Alpha-halocarboxylic acid or derivatives - Methyl ester - Vinylogous halide - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Vinyl halide - Vinyl fluoride - Fluoroalkene - Carboxylic acid derivative - Haloalkene - Organooxygen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen 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

• Molecular Weight: 162.120 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 162.033 Da
• Monoisotopic Mass: 162.033 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 197.000
• 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