Diethyl Isopropylidenemalonate - ≥98%(GC) , CAS No.6802-75-1

CAS: 6802-75-1 Cat. No.: D154219 Molecular Weight: 200.23 Beilstein Registry Number: 1776120 EC Number: 229-876-4

GRADE & PURITY ≥98%(GC)

Synonyms

isopropylidenemalonic acid diethylester | D3942 | MFCD00009147 | Diethyl (1-methylethylidene)malonate | 4,5-DICHLORO-2-METHYL-2,3-DIHYDROPYRIDAZIN-3-ONE | diethyl 2-isopropylidenemalonate | Diethyl 2-(1-methylethylidene)malonate # | 2-isopropylidene-malon

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Reduction of diethyl isopropylidenemalonate with sodium borohydride has been reported.

Specifications

Synonyms

isopropylidenemalonic acid diethylester | D3942 | MFCD00009147 | Diethyl (1-methylethylidene)malonate | 4, 5-DICHLORO-2-METHYL-2, 3-DIHYDROPYRIDAZIN-3-ONE | diethyl 2-isopropylidenemalonate | Diethyl 2-(1-methylethylidene)malonate # | 2-isopropylidene-malon

Specifications & Purity

≥98%(GC)

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

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 504755516
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755516
• Canonical Smiles: CCOC(=O)C(=C(C)C)C(=O)OCC
• IUPAC Name: diethyl 2-propan-2-ylidenepropanedioate
• InChIKey: WEISAZNMMVPNTH-UHFFFAOYSA-N
• INCHI: 1S/C10H16O4/c1-5-13-9(11)8(7(3)4)10(12)14-6-2/h5-6H2,1-4H3
• Isomeric SMILES: CCOC(=O)C(=C(C)C)C(=O)OCC
• WGK Germany: 3
• Molecular Weight: 200.23
• Beilstein: 1776120
• Reaxy-Rn: 1239091
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1239091&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 Enoate esters Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Dicarboxylic acid or derivatives - Alpha,beta-unsaturated carboxylic ester - Enoate ester - 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

• Refractive Index: 1.45
• Flash Point(°F): 176 °F
• Flash Point(°C): 80°C(lit.)
• Boil Point(°C): 125°C/18mmHg(lit.)
• Molecular Weight: 200.230 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• 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: 229.000
• 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