Dibutyl Adipate - analytical standard , CAS No.105-99-7

CAS: 105-99-7 Cat. No.: D114130 Peso molecular: 258.35 Número EC: 203-350-4

GRADE & PURITY Analytical standard

Synonyms

Di-n-butyl adipate | FT-0621920 | AI3-00671 | Dibutylester kyseliny adipove [Czech] | DTXCID901866 | Adimoll DB | NCGC00253959-01 | NSC 8086 | E75800 | BIDD:ER0276 | Tox21_300166 | 1,4-Butanedicarboxylic acid, di-n-butylester | Cetiol B | CHEBI:34686 | Ex

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Di-n-butyl adipate | FT-0621920 | AI3-00671 | Dibutylester kyseliny adipove [Czech] | DTXCID901866 | Adimoll DB | NCGC00253959-01 | NSC 8086 | E75800 | BIDD:ER0276 | Tox21_300166 | 1, 4-Butanedicarboxylic acid, di-n-butylester | Cetiol B | CHEBI:34686 | Ex

Especificaciones y pureza

analytical standard

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Grado

Analytical standard

Nombres e identificadores

• Sonrisas canónicas: CCCCOC(=O)CCCCC(=O)OCCCC
• IUPAC Name: dibutyl hexanedioate
• InChIKey: XTJFFFGAUHQWII-UHFFFAOYSA-N
• INCHI: 1S/C14H26O4/c1-3-5-11-17-13(15)9-7-8-10-14(16)18-12-6-4-2/h3-12H2,1-2H3
• Isómeros SMILES: CCCCOC(=O)CCCCC(=O)OCCCC
• WGK Alemania: 1
• RTECS: AV0900000
• Peso molecular: 258.35
• Reaxy-Rn: 1790739
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1790739&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Dicarboxylic acids and derivatives Carboxylic acid esters Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Descripción: 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: fatty acid ester

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

Propiedades químicas y físicas

• Solubilidad: Insoluble in water, soluble in alcohol and ether.
• Índice de refracción: 1.436
• Punto de inflamación (°F): 113 °C
• Punto de inflamación (°C): 113°C
• Punto de ebullición (°C): 305°C
• Punto de fusión (°C): -32°C
• Peso molecular: 258.350 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 13
• Exact Mass: 258.183 Da
• Monoisotopic Mass: 258.183 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 202.000
• 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