Ethyl 4-methyl-4-pentenoate - ≥97% , CAS No.4911-54-0

CAS: 4911-54-0 Cat. No.: E294295 Molecular Weight: 142.2 EC Number: 628-344-2

GRADE & PURITY ≥97%

Synonyms

SY075853 | Ethyl 4-methyl-pent-4-en-1-oate | AKOS024257293 | SCHEMBL932338 | MFCD00075160 | FT-0736104 | 4-methyl-pent-4-enoic acid ethyl ester | Ethyl4-methylpent-4-enoate | Ethyl 4-methyl-4-pentenoate, 95% | Ethyl 4-methyl-4-pentenoate | Ethyl 4-methylp

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Ethyl 4-methyl-4-pentenoate is an olefin ester. It undergoes iron carbonyl-promoted isomerization to α,β-unsaturated esters. Reaction of ethyl 4-methyl-4-pentenoate with CH₃OBOCH₃⁺ was examined in a small Fourier-transform ion cyclotron resonance mass spectrometer equipped with a permanent magnet.

Specifications

Synonyms

SY075853 | Ethyl 4-methyl-pent-4-en-1-oate | AKOS024257293 | SCHEMBL932338 | MFCD00075160 | FT-0736104 | 4-methyl-pent-4-enoic acid ethyl ester | Ethyl4-methylpent-4-enoate | Ethyl 4-methyl-4-pentenoate, 95% | Ethyl 4-methyl-4-pentenoate | Ethyl 4-methylp

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

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: CCOC(=O)CCC(=C)C
• IUPAC Name: ethyl 4-methylpent-4-enoate
• InChIKey: RRTBSPBUHUUTHR-UHFFFAOYSA-N
• INCHI: 1S/C8H14O2/c1-4-10-8(9)6-5-7(2)3/h2,4-6H2,1,3H3
• Isomeric SMILES: CCOC(=O)CCC(=C)C
• WGK Germany: 3
• UN Number: 3272
• Packing Group: III
• Molecular Weight: 142.2
• Reaxy-Rn: 1756389
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1756389&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: Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - 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: n20/D 1.425 (lit.)
• Flash Point(°F): 136.4°F
• Flash Point(°C): 58 °C
• Boil Point(°C): 85 °C/20 mmHg (lit.)
• Molecular Weight: 142.200 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 142.099 Da
• Monoisotopic Mass: 142.099 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 127.000
• 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