3-Ethoxymethacrolein - ≥96% , CAS No.42588-57-8

CAS: 42588-57-8 Cat. No.: E468159 Molecular Weight: 114.15 EC Number: 255-899-4

GRADE & PURITY ≥96%

Synonyms

(2E)-3-ethoxy-2-methylprop-2-enal | 3-Ethoxymethacrolein, 96% | AS-47052 | GEO-04327 | J-640340 | 2-Propenal, 3-ethoxy-2-methyl- | 3-Ethoxy-2-methylacroleine | (2E)-3-Ethoxy-2-methyl-2-propenal # | EINECS 255-899-4 | 3-Ethoxy-2-methylacrylaldehyde | AKOS0

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Description

3-Ethoxymethacrolein was used in the synthesis of:5,10-dideaza-5,6,7,8-tetrahydrofolic acid (DDATHF)quinolines via modified Friedlander synthesis3-[2-isopropyl-5-methylcyclohexyloxy-(1R, 2S, 5R)]-2-methyl-2E-propenal

Specifications

Synonyms

(2E)-3-ethoxy-2-methylprop-2-enal | 3-Ethoxymethacrolein, 96% | AS-47052 | GEO-04327 | J-640340 | 2-Propenal, 3-ethoxy-2-methyl- | 3-Ethoxy-2-methylacroleine | (2E)-3-Ethoxy-2-methyl-2-propenal # | EINECS 255-899-4 | 3-Ethoxy-2-methylacrylaldehyde | AKOS0

Specifications & Purity

≥96%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥96%

Names and Identifiers

• Canonical Smiles: CCOC=C(C)C=O
• IUPAC Name: (E)-3-ethoxy-2-methylprop-2-enal
• InChIKey: KDOAHVPFGIYCEU-AATRIKPKSA-N
• INCHI: 1S/C6H10O2/c1-3-8-5-6(2)4-7/h4-5H,3H2,1-2H3/b6-5+
• Isomeric SMILES: CCO/C=C(\C)/C=O
• Molecular Weight: 114.15
• Reaxy-Rn: 969467
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=969467&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Alpha,beta-unsaturated carbonyl compounds
          • Level6 Alpha,beta-unsaturated aldehydes
            • Level7 Enals

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Alpha,beta-unsaturated carbonyl compounds - Alpha,beta-unsaturated aldehydes
• Direct Parent: Enals
• Alternative Parents: Vinylogous esters Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Vinylogous ester - Enal - Organic oxide - Hydrocarbon derivative - Aldehyde - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as enals. These are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position.
• 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: 114.140 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 114.068 Da
• Monoisotopic Mass: 114.068 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 94.700
• 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