Ethyl 2-Formylpropionate - ≥97% , CAS No.27772-62-9

CAS: 27772-62-9 Cat. No.: E156505 Formula: C₆H₁₀O₃ Molecular Weight: 130.14 Beilstein Registry Number: 3(4)1556 EC Number: 672-708-3

GRADE & PURITY ≥97%

Synonyms

MFCD00044012 | Ethyl 2-Formylpropionate | ethyl 2-formyl-propionate | 2-Formylproponic acid ethyl | CBA77262 | alpha-formylpropionic acid ethyl ester | A934224 | AKOS006228778 | Propanoic acid, 2-methyl-3-oxo-, ethyl ester | AS-50287 | DTXSID80447535 | fo

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

MFCD00044012 | Ethyl 2-Formylpropionate | ethyl 2-formyl-propionate | 2-Formylproponic acid ethyl | CBA77262 | alpha-formylpropionic acid ethyl ester | A934224 | AKOS006228778 | Propanoic acid, 2-methyl-3-oxo-, ethyl ester | AS-50287 | DTXSID80447535 | fo

Specifications & Purity

≥97%

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C(C)C=O
• IUPAC Name: ethyl 2-methyl-3-oxopropanoate
• InChIKey: VVCYNVCCODBCOE-UHFFFAOYSA-N
• INCHI: 1S/C6H10O3/c1-3-9-6(8)5(2)4-7/h4-5H,3H2,1-2H3
• Isomeric SMILES: CCOC(=O)C(C)C=O
• Molecular Weight: 130.14
• Beilstein: 3(4)1556
• Reaxy-Rn: 1702889
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1702889&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,3-dicarbonyl compounds
• Alternative Parents: Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: 1,3-dicarbonyl compound - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Aldehyde - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,3-dicarbonyl compounds. These are carbonyl compounds with the generic formula O=C(R)C(H)C(R')=O, where R and R' can be any group.
• 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

• Sensitivity: Air Sensitive,Heat Sensitive
• Refractive Index: 1.45
• Flash Point(°C): 54 °C
• Molecular Weight: 130.139 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 130.063 Da
• Monoisotopic Mass: 130.063 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 109.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1