Diethyl (2-pentyl)malonate - ≥95% , CAS No.117-47-5

CAS: 117-47-5 Cat. No.: D352186 分子式: C₁₂H₂₂O₄ 分子量: 230.3

GRADE & PURITY ≥95%

Synonyms

1-(Methylbutyl)malonic acid diethyl ester | FT-0631670 | NSC10820 | NSC-10820 | SCHEMBL4416129 | 2-pentan-2-ylpropanedioic acid diethyl ester | allyl-cysteine | Diethyl 2-(pentan-2-yl)malonate | Diethyl(2-pentyl)malonate | (1-methylbutyl)-malonic acid die

Storage

Room temperature

Shipped In

Normal

概要

application：

Diethyl 1-Methylbutylmalonate is used in the in vitro reaction of barbiturates with formaldehyde to evaluate forensic toxicology on the cause of death.

Specifications

同義語

1-(Methylbutyl)malonic acid diethyl ester | FT-0631670 | NSC10820 | NSC-10820 | SCHEMBL4416129 | 2-pentan-2-ylpropanedioic acid diethyl ester | allyl-cysteine | Diethyl 2-(pentan-2-yl)malonate | Diethyl(2-pentyl)malonate | (1-methylbutyl)-malonic acid die

仕様と純度

≥95%

保管条件

Room temperature

入荷

Normal

純度

≥95%

名前と識別子

パブケム・シド

488186913

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488186913

カノニカル・スマイル

CCCC(C)C(C(=O)OCC)C(=O)OCC

IUPAC Name

diethyl 2-pentan-2-ylpropanedioate

InChIKey

RQFSNEWORATSCC-UHFFFAOYSA-N

INCHI

1S/C12H22O4/c1-5-8-9(4)10(11(13)15-6-2)12(14)16-7-3/h9-10H,5-8H2,1-4H3

異性体SMILES

CCCC(C)C(C(=O)OCC)C(=O)OCC

分子量

230.3

Reaxy-Rn

1726148

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1726148&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 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
• 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

• 溶解度: Chloroform (Slightly), Methanol (Slightly)
• 屈折率: 1.4270
• 沸点（°C）: 118-119°/9mmHg
• 分子量: 230.300 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 230.152 Da
• Monoisotopic Mass: 230.152 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 207.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1