Diethyl allylmalonate - ≥97%(GC) , CAS No.2049-80-1

CAS: 2049-80-1 Cat. No.: D132713 Molecular Weight: 200.23 Beilstein Registry Number: 2776 EC Number: 218-072-9

GRADE & PURITY ≥97%(GC)

Synonyms

Diethyl allylmalonate | diethyl allyl-malonate | AS-70112 | Diethyl prop-2-enylpropanedioate | SY027830 | D88232 | 2-allylmalonic acid diethyl ester | 2-Allyl-malonic acid diethyl ester | diethyl 2-allylpropanedioate | DTXSID30883787 | SCHEMBL793641 | CBD

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Diethyl allylmalonate | diethyl allyl-malonate | AS-70112 | Diethyl prop-2-enylpropanedioate | SY027830 | D88232 | 2-allylmalonic acid diethyl ester | 2-Allyl-malonic acid diethyl ester | diethyl 2-allylpropanedioate | DTXSID30883787 | SCHEMBL793641 | CBD

Specifications & Purity

≥97%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥97%(GC)

Names and Identifiers

• Pubchem Sid: 504754885
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754885
• Canonical Smiles: CCOC(=O)C(CC=C)C(=O)OCC
• IUPAC Name: diethyl 2-prop-2-enylpropanedioate
• InChIKey: GDWAYKGILJJNBB-UHFFFAOYSA-N
• INCHI: 1S/C10H16O4/c1-4-7-8(9(11)13-5-2)10(12)14-6-3/h4,8H,1,5-7H2,2-3H3
• Isomeric SMILES: CCOC(=O)C(CC=C)C(=O)OCC
• Molecular Weight: 200.23
• Beilstein: 2776
• Reaxy-Rn: 1709466
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1709466&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: Dicarboxylic acids and derivatives 1,3-dicarbonyl compounds Carboxylic acid esters Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - 1,3-dicarbonyl compound - Dicarboxylic acid or derivatives - Carboxylic acid ester - 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

• Solubility: Not miscible or difficult to mix with water.
• Refractive Index: 1.4290 to 1.4320
• Flash Point(°F): 92°C
• Flash Point(°C): 92°C
• Boil Point(°C): 222-223 °C (lit.)
• Molecular Weight: 200.230 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 200.105 Da
• Monoisotopic Mass: 200.105 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 192.000
• 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