Dimethyl Isopropylmalonate - ≥97% , CAS No.51122-91-9

CAS: 51122-91-9 Cat. No.: D303840 Summenformel: C₈H₁₄O₄ Molekulargewicht: 174.19

GRADE & PURITY ≥97%

Synonyms

DTXSID40342613 | Dimethyl .alpha.-isopropyl malonate | InChI=1/C8H14O4/c1-5(2)6(7(9)11-3)8(10)12-4/h5-6H,1-4H | Dimethyl 2-propan-2-ylpropanedioate | 2-Isopropylmalonic acid dimethyl ester | A871369 | Dimethyl 2-isopropylmalonate # | DimethylIsopropylmalo

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyme

DTXSID40342613 | Dimethyl .alpha.-isopropyl malonate | InChI=1/C8H14O4/c1-5(2)6(7(9)11-3)8(10)12-4/h5-6H,1-4H | Dimethyl 2-propan-2-ylpropanedioate | 2-Isopropylmalonic acid dimethyl ester | A871369 | Dimethyl 2-isopropylmalonate # | DimethylIsopropylmalo

Spezifikationen & Reinheit

≥97%

Storage

Room temperature,Desiccated

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

• Kanonisches Lächeln: CC(C)C(C(=O)OC)C(=O)OC
• IUPAC Name: dimethyl 2-propan-2-ylpropanedioate
• InChIKey: HVNFMZHHKRLLNH-UHFFFAOYSA-N
• INCHI: 1S/C8H14O4/c1-5(2)6(7(9)11-3)8(10)12-4/h5-6H,1-4H3
• Isomere SMILES: CC(C)C(C(=O)OC)C(=O)OC
• Molekulargewicht: 174.19
• Reaxy-Rn: 1770674
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1770674&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Klasse Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: 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 Methyl esters Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - 1,3-dicarbonyl compound - Dicarboxylic acid or derivatives - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 174.190 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 174.089 Da
• Monoisotopic Mass: 174.089 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 158.000
• 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