Allylmalonate de diéthyle - ≥97%(GC) , CAS No.2049-80-1

CAS: 2049-80-1 Cat. No.: D132713 Formule: C₁₀H₁₆O₄ Poids moléculaire: 200.23 Beilstein Registry Number: 2776 Numéro CE: 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

Synonymes

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

Spécifications et pureté

≥97%(GC)

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥97%(GC)

Noms et identifiants

Pubchem Sid

504754885

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504754885

Sourires canoniques

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

Isomères SMILES

CCOC(=O)C(CC=C)C(=O)OCC

Poids moléculaire

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
    • Classe Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: 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

Propriétés chimiques et physiques

• Solubilité: Not miscible or difficult to mix with water.
• Indice de réfraction: 1.4290 to 1.4320
• Point d'éclair (°F): 92°C
• Point d'éclair (°C): 92°C
• Point d'ébullition (°C): 222-223 °C (lit.)
• Poids moléculaire: 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