Methyl (E)-4-Chloro-3-methoxy-2-butenoate - ≥95%(GC) , CAS No.110104-60-4

CAS: 110104-60-4 Cat. No.: M157972 Molecular Weight: 164.59 EC Number: 679-649-2

GRADE & PURITY ≥95%(GC)

Synonyms

A802140 | EN300-379478 | 4-chloro-3-methoxy-but-2E-enoic acid methyl ester | 4-chloro-3-methoxybut-2E-enoic acid methyl ester | 4-chloro-3-methoxy-2-E-butenoic acid, methyl ester | JNYMRXDQVPIONI-HWKANZROSA-N | Methyl 4-chloro-3-methoxy-2-(E)-butenoate |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

A802140 | EN300-379478 | 4-chloro-3-methoxy-but-2E-enoic acid methyl ester | 4-chloro-3-methoxybut-2E-enoic acid methyl ester | 4-chloro-3-methoxy-2-E-butenoic acid, methyl ester | JNYMRXDQVPIONI-HWKANZROSA-N | Methyl 4-chloro-3-methoxy-2-(E)-butenoate |

Specifications & Purity

≥95%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥95%(GC)

Names and Identifiers

• Pubchem Sid: 488195724
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195724
• Canonical Smiles: COC(=CC(=O)OC)CCl
• IUPAC Name: methyl (E)-4-chloro-3-methoxybut-2-enoate
• InChIKey: JNYMRXDQVPIONI-HWKANZROSA-N
• INCHI: 1S/C6H9ClO3/c1-9-5(4-7)3-6(8)10-2/h3H,4H2,1-2H3/b5-3+
• Isomeric SMILES: CO/C(=C/C(=O)OC)/CCl
• Molecular Weight: 164.59
• Reaxy-Rn: 30299236
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=30299236&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: Vinylogous esters Methyl esters Enoate esters Monocarboxylic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Methyl ester - Vinylogous ester - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organochloride - Organohalogen compound - Alkyl chloride - Organic oxide - Organic oxygen compound - Carbonyl group - Alkyl halide - Organooxygen compound - Hydrocarbon derivative - 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: 1.48
• Melt Point(°C): 30 °C
• Molecular Weight: 164.590 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 164.024 Da
• Monoisotopic Mass: 164.024 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 142.000
• 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