DBE dibasic ester - ≥99%(Total Diesters) , CAS No.95481-62-2

CAS: 95481-62-2 Cat. No.: D487620 Summenformel: CH₃O₂C(CH₂)nCO₂CH₃ (n=2,3,4) EG-Nummer: 619-131-5

QUALITÄT & REINHEIT ≥99%(Total Diesters)

Synonyms

Pentanedioic acid, dimethyl ester, mixt. with dimethyl butanedioate and dimethyl hexanedioate | dimethyl adipate compound with dimethyl glutarate and dimethyl succinate (1:1:1) | DBE dibasic ester | Dibasic ester | dimethyl adipate dimethyl glutarate dime

Storage

Room temperature

Spezifikationen

Synonyme

Pentanedioic acid, dimethyl ester, mixt. with dimethyl butanedioate and dimethyl hexanedioate | dimethyl adipate compound with dimethyl glutarate and dimethyl succinate (1:1:1) | DBE dibasic ester | Dibasic ester | dimethyl adipate dimethyl glutarate dime

Spezifikationen & Reinheit

≥99%(Total Diesters)

Storage

Room temperature

Hinweis

Mixture of dimethyl glutarate, dimethyl succinate and dimethyl adipate

Reinheit

≥99%(Total Diesters)

Namen und Kennungen

Pubchem Sid

528764109

Kanonisches Lächeln

COC(=O)CCCCC(=O)OC.COC(=O)CCCC(=O)OC.COC(=O)CCC(=O)OC

IUPAC Name

dimethyl butanedioate;dimethyl hexanedioate;dimethyl pentanedioate

InChIKey

QYMFNZIUDRQRSA-UHFFFAOYSA-N

INCHI

1S/C8H14O4.C7H12O4.C6H10O4/c1-11-7(9)5-3-4-6-8(10)12-2;1-10-6(8)4-3-5-7(9)11-2;1-9-5(7)3-4-6(8)10-2/h3-6H2,1-2H3;3-5H2,1-2H3;3-4H2,1-2H3

Isomere SMILES

COC(=O)CCCCC(=O)OC.COC(=O)CCCC(=O)OC.COC(=O)CCC(=O)OC

Alternative CAS-Nummer

95481-62-2

MeSH-Eintrag

dibasic dimethyl esters of adipic acid, succinic acid and glutaric acid;estasol

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 methyl esters
• Alternative Parents: Dicarboxylic acids and derivatives Methyl esters Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Fatty acid methyl ester - 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 methyl esters. These are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.
• 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

• Brechungsindex: n20/D 1.424 (lit.)
• Siedepunkt (°C): 196-225 °C (lit.)
• Schmelzpunkt (°C): 100 °C（212.0 °F）
• Molekulargewicht: 480.500 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 18
• Exact Mass: 480.221 Da
• Monoisotopic Mass: 480.221 Da
• Topological Polar Surface Area: 158.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 374.000
• 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: 3

XLogP3