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

CAS: 105-99-7 Cat. No.: D114130 Molecular Weight: 258.35 EC Number: 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

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

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: CCCCOC(=O)CCCCC(=O)OCCCC
• WGK Germany: 1
• RTECS: AV0900000
• Molecular Weight: 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
    • Class Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: 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
• Description: 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

Chemical and Physical Properties

• Solubility: Insoluble in water, soluble in alcohol and ether.
• Refractive Index: 1.436
• Flash Point(°F): 113 °C
• Flash Point(°C): 113°C
• Boil Point(°C): 305°C
• Melt Point(°C): -32°C
• Molecular Weight: 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