(E,Z)-2,13-Octadecadienal - ≥95% , CAS No.99577-57-8

CAS: 99577-57-8 Cat. No.: E1323054 EC Number: 619-445-2 PubChem CID: 9903401

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCCCC=CCCCCCCCCCC=CC=O
• IUPAC Name: (2E,13Z)-octadeca-2,13-dienal
• InChIKey: NCFULMZVHNTQOK-RAPDCGKPSA-N
• INCHI: 1S/C18H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h5-6,16-18H,2-4,7-15H2,1H3/b6-5-,17-16+
• Isomeric SMILES: CCCC/C=C\CCCCCCCCC/C=C/C=O
• Alternate CAS: 99577-57-8
• PubChem CID: 9903401
• MeSH Entry Terms: (2E,13Z)-octadeca-2,13-dienal;2E,13Z-18-A1;octadeca-2,13-dienal

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty aldehydes

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty aldehydes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty aldehydes
• Alternative Parents: Enals Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty aldehyde - Enal - Alpha,beta-unsaturated aldehyde - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aldehyde - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms.
• External Descriptors: Fatty aldehydes

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

• Molecular Weight: 264.400 g/mol
• XLogP3: 7.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 14
• Exact Mass: 264.245 Da
• Monoisotopic Mass: 264.245 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 228.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1