Dimethyl Propylmalonate - ≥98% , CAS No.14035-96-2

CAS: 14035-96-2 Cat. No.: D302821 分子式: C₈H₁₄O₄ 分子量: 174.19

グレード＆純度 ≥98%

Synonyms

Propanedioic acid, propyl-, dimethyl ester | 1,3-dimethoxy-1,3-dioxo-2-propylpropan-2-yl | 2-propyl-propanedioicaciddimethylester | Dimethyl 2-propylmalonate | SCHEMBL2946633 | SY113644 | DIMETHYL PROPYLMALONATE | AKOS006287329 | D70239 | 2-propyl-propane

Storage

Room temperature,Desiccated

Shipped In

Normal

仕様

同義語

Propanedioic acid, propyl-, dimethyl ester | 1,3-dimethoxy-1,3-dioxo-2-propylpropan-2-yl | 2-propyl-propanedioicaciddimethylester | Dimethyl 2-propylmalonate | SCHEMBL2946633 | SY113644 | DIMETHYL PROPYLMALONATE | AKOS006287329 | D70239 | 2-propyl-propane

仕様と純度

≥98%

保管条件

Room temperature,Desiccated

入荷

Normal

純度

≥98%

名前と識別子

パブケム・シド

488189994

カノニカル・スマイル

CCCC(C(=O)OC)C(=O)OC

IUPAC Name

dimethyl 2-propylpropanedioate

InChIKey

GQTSAGKZHIWKMR-UHFFFAOYSA-N

INCHI

1S/C8H14O4/c1-4-5-6(7(9)11-2)8(10)12-3/h6H,4-5H2,1-3H3

異性体SMILES

CCCC(C(=O)OC)C(=O)OC

分子量

174.19

Reaxy-Rn

1770704

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1770704&ln=

Taxonomic Classification

Taxonomy Tree

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

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

化学的性質と物理的性質

• 分子量: 174.190 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• 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: 148.000
• 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