Di-n-octyl Sebacate - ≥95% , CAS No.27214-90-0

CAS: 27214-90-0 Cat. No.: D111323 Molecular Weight: 426.67 EC Number: 248-333-2

GRADE & PURITY ≥95%

Synonyms

Diisooctyl sebacate|27214-90-0|bis(6-methylheptyl) decanedioate|Decanedioic acid, diisooctyl ester|Decanedioic acid, 1,10-diisooctyl ester|ZD1TEK0P5Y|Sebacic acid, bis(6-methylheptyl) ester|106-04-7|UNII-ZD1TEK0P5Y|EINECS 248-333-2|HALLGREEN DCS|NIKKOL GS

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Diisooctyl sebacate | 27214-90-0 | bis(6-methylheptyl) decanedioate | Decanedioic acid, diisooctyl ester | Decanedioic acid, 1, 10-diisooctyl ester | ZD1TEK0P5Y | Sebacic acid, bis(6-methylheptyl) ester | 106-04-7 | UNII-ZD1TEK0P5Y | EINECS 248-333-2 | HALLGREEN DCS | NIKKOL GS

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488187565
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187565
• Canonical Smiles: CC(C)CCCCCOC(=O)CCCCCCCCC(=O)OCCCCCC(C)C
• IUPAC Name: bis(6-methylheptyl) decanedioate
• InChIKey: ZWYAVGUHWPLBGT-UHFFFAOYSA-N
• INCHI: 1S/C26H50O4/c1-23(2)17-11-9-15-21-29-25(27)19-13-7-5-6-8-14-20-26(28)30-22-16-10-12-18-24(3)4/h23-24H,5-22H2,1-4H3
• Isomeric SMILES: CC(C)CCCCCOC(=O)CCCCCCCCC(=O)OCCCCCC(C)C
• Molecular Weight: 426.67
• Reaxy-Rn: 13593577
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13593577&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

Chemical and Physical Properties

• Boil Point(°C): 225°C
• Molecular Weight: 426.700 g/mol
• XLogP3: 9.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 23
• Exact Mass: 426.371 Da
• Monoisotopic Mass: 426.371 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 366.000
• 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

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