Dibutyl DL-Malate - ≥95%(GC) , CAS No.6280-99-5

CAS: 6280-99-5 Cat. No.: D155899 Molecular Weight: 246.3 EC Number: 228-485-6

GRADE & PURITY ≥95%(GC)

Synonyms

DTXSID20862703 | Malic acid, dibutyl ester, (.+/-.)- | (+/-)-Dibutyl malate | Esparsomicina | FT-0716331 | Butanedioic acid, dibutyl ester, (.+-.)- | Dibutyl 2-hydroxysuccinate | Dl-malic acid, di-n-butyl ester | DL-Apple acid Di-N-butyl ester | NSC6194 |

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

DTXSID20862703 | Malic acid, dibutyl ester, (.+/-.)- | (+/-)-Dibutyl malate | Esparsomicina | FT-0716331 | Butanedioic acid, dibutyl ester, (.+-.)- | Dibutyl 2-hydroxysuccinate | Dl-malic acid, di-n-butyl ester | DL-Apple acid Di-N-butyl ester | NSC6194 |

Specifications & Purity

≥95%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥95%(GC)

Names and Identifiers

• Canonical Smiles: CCCCOC(=O)CC(C(=O)OCCCC)O
• IUPAC Name: dibutyl 2-hydroxybutanedioate
• InChIKey: PDSCSYLDRHAHOX-UHFFFAOYSA-N
• INCHI: 1S/C12H22O5/c1-3-5-7-16-11(14)9-10(13)12(15)17-8-6-4-2/h10,13H,3-9H2,1-2H3
• Isomeric SMILES: CCCCOC(=O)CC(C(=O)OCCCC)O
• Molecular Weight: 246.3
• Reaxy-Rn: 1790575
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1790575&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Hydroxy acids and derivatives
      • Subclass Beta hydroxy acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Hydroxy acids and derivatives
• Subclass: Beta hydroxy acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Beta hydroxy acids and derivatives
• Alternative Parents: Fatty acid esters Dicarboxylic acids and derivatives Secondary alcohols Carboxylic acid esters Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Beta-hydroxy acid - Fatty acyl - Dicarboxylic acid or derivatives - Secondary alcohol - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as beta hydroxy acids and derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.
• 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

• Sensitivity: Moisture sensitive；
• Refractive Index: 1.44
• Molecular Weight: 246.300 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 11
• Exact Mass: 246.147 Da
• Monoisotopic Mass: 246.147 Da
• Topological Polar Surface Area: 72.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 227.000
• 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