Dibutyl sebacate(DBS) - ≥98% , CAS No.109-43-3

CAS: 109-43-3 Cat. No.: D108607 Formula: C₁₈H₃₄O₄ Molecular Weight: 314.46 Beilstein Registry Number: 1798308 EC Number: 203-672-5

GRADE & PURITY ≥98%

Synonyms

1,10-dibutyl decanedioate | AI3-00393 | DIBUTYL SEBACATE | Dibutyl sebacate (NF) | DIBUTYL SEBACATE [II] | BS-14305 | CCRIS 8264 | Dibutyl sebacate, analytical standard | FT-0624681 | NCGC00254088-01 | Q411272 | DTXSID1041847 | PX-404 | Uniflex DBS | Deca

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1,10-dibutyl decanedioate | AI3-00393 | DIBUTYL SEBACATE | Dibutyl sebacate (NF) | DIBUTYL SEBACATE [II] | BS-14305 | CCRIS 8264 | Dibutyl sebacate, analytical standard | FT-0624681 | NCGC00254088-01 | Q411272 | DTXSID1041847 | PX-404 | Uniflex DBS | Deca

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Pubchem Sid

504751534

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504751534

Canonical Smiles

CCCCOC(=O)CCCCCCCCC(=O)OCCCC

IUPAC Name

dibutyl decanedioate

InChIKey

PYGXAGIECVVIOZ-UHFFFAOYSA-N

INCHI

1S/C18H34O4/c1-3-5-15-21-17(19)13-11-9-7-8-10-12-14-18(20)22-16-6-4-2/h3-16H2,1-2H3

Isomeric SMILES

CCCCOC(=O)CCCCCCCCC(=O)OCCCC

WGK Germany

1

RTECS

VS1150000

Molecular Weight

314.46

Beilstein

1798308

Reaxy-Rn

1798308

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1798308&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: 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

Associated Targets(non-human)

Galc Galactocerebrosidase (11 Activities)

Discover Target: Galc

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water, soluble in most organic solvents such as ethanol and acetone.
• Sensitivity: Moisture sensitive
• Refractive Index: 1.441
• Flash Point(°F): 352.4 °F
• Flash Point(°C): 176℃
• Boil Point(°C): 178-179°C
• Melt Point(°C): -10°C
• Molecular Weight: 314.500 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 17
• Exact Mass: 314.246 Da
• Monoisotopic Mass: 314.246 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 248.000
• 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