Farnesene (mixture of isomers) - ≥98% , CAS No.502-61-4

CAS: 502-61-4 Cat. No.: F338094 Molecular Weight: 204.35 Beilstein Registry Number: 131067 EC Number: 207-948-6

GRADE & PURITY ≥98%

Synonyms

(3E,6E)-3,7,11-trimethyldodeca-1,3,6,10-tetraene | alpha-Farnesene (natural) | alpha-Farnesene | (E,E)-alpha-farnesene | (3E,6E)-alpha-Farnesene | .alpha.-Farnesene | Farnesene | (E)-alpha-Farnesene

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Overview

Farnesene (mixture of isomers) is used in regulation of superoxide metabolic processes. It is a terpene that is found naturally in Apples, oranges, mandarins, grapefruits, grapes, limes, ginger, basil and nutmeg, among others. It is what is commonly identified as the "green apple" odour. It is also used as an insect pheromone for many species and has been identified to act as a deterrent from aphids.

Specifications

Synonyms

(3E, 6E)-3, 7, 11-trimethyldodeca-1, 3, 6, 10-tetraene | alpha-Farnesene (natural) | alpha-Farnesene | (E, E)-alpha-farnesene | (3E, 6E)-alpha-Farnesene | .alpha.-Farnesene | Farnesene | (E)-alpha-Farnesene

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488195239
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195239
• Canonical Smiles: CC(=CCCC(=CCC=C(C)C=C)C)C
• IUPAC Name: (3E,6E)-3,7,11-trimethyldodeca-1,3,6,10-tetraene
• InChIKey: CXENHBSYCFFKJS-VDQVFBMKSA-N
• INCHI: 1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3/b14-10+,15-12+
• Isomeric SMILES: CC(=CCC/C(=C/C/C=C(\C)/C=C)/C)C
• WGK Germany: 3
• Alternate CAS: 17627-44-0, 502-61-4, 18794-84-8
• Molecular Weight: 204.35
• Beilstein: 131067
• Reaxy-Rn: 1702194
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1702194&ln=

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: Alkatetraenes Branched unsaturated hydrocarbons Unsaturated aliphatic hydrocarbons
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Farsesane sesquiterpenoid - Sesquiterpenoid - Alkatetraene - Branched unsaturated hydrocarbon - Unsaturated aliphatic hydrocarbon - Unsaturated hydrocarbon - Olefin - Acyclic olefin - Hydrocarbon - 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: Farnesenes

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

• Sensitivity: light sensitive
• Refractive Index: n20D1.490 (lit.)
• Boil Point(°C): 260° C (lit.)
• Molecular Weight: 204.350 g/mol
• XLogP3: 6.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 6
• Exact Mass: 204.188 Da
• Monoisotopic Mass: 204.188 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 270.000
• 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

References

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