(4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoic acid - ≥95% , CAS No.6040-06-8

CAS: 6040-06-8 Cat. No.: E1236938 Molecular Weight: 264.4 EC Number: 969-547-9

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=CCC/C(=C/CC/C(=C/CCC(=O)O)/C)/C)C
• IUPAC Name: (4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoic acid
• InChIKey: VOKDWPMRYSKGTB-NCZFFCEISA-N
• INCHI: 1S/C17H28O2/c1-14(2)8-5-9-15(3)10-6-11-16(4)12-7-13-17(18)19/h8,10,12H,5-7,9,11,13H2,1-4H3,(H,18,19)/b15-10+,16-12+
• Molecular Weight: 264.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Sesquiterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Sesquiterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Sesquiterpenoids
• Alternative Parents: Long-chain fatty acids Branched fatty acids Unsaturated fatty acids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Farsesane sesquiterpenoid - Sesquiterpenoid - Long-chain fatty acid - Branched fatty acid - Fatty acyl - Fatty acid - Unsaturated fatty acid - Monocarboxylic acid or derivatives - Carboxylic acid - 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 sesquiterpenoids. These are terpenes with three consecutive isoprene units.
• 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

• Molecular Weight: 264.400 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 9
• Exact Mass: 264.209 Da
• Monoisotopic Mass: 264.209 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 355.000
• 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