Octacosane - ≥99% , CAS No.630-02-4

CAS: 630-02-4 Cat. No.: O111743 Molecular Weight: 394.76 Beilstein Registry Number: 1770570 EC Number: 211-125-7

GRADE & PURITY ≥99%

Synonyms

n-Octacosane

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

n-Octacosane

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504752331
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752331
• Canonical Smiles: CCCCCCCCCCCCCCCCCCCCCCCCCCCC
• IUPAC Name: octacosane
• InChIKey: ZYURHZPYMFLWSH-UHFFFAOYSA-N
• INCHI: 1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3
• Isomeric SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCC
• WGK Germany: 3
• UN Number: 1325
• Packing Group: II
• Molecular Weight: 394.76
• Beilstein: 1770570
• Reaxy-Rn: 1770570
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1770570&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Hydrocarbons
    • Class Saturated hydrocarbons
      • Subclass Alkanes

• Kingdom: Organic compounds
• Superclass: Hydrocarbons
• Class: Saturated hydrocarbons
• Subclass: Alkanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Alkanes
• Alternative Parents: Not available
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Acyclic alkane - Alkane - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms.
• External Descriptors: an alkane

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

• Solubility: Soluble in Toluene
• Flash Point(°F): 441°F
• Flash Point(°C): 227℃
• Boil Point(°C): 286°C/15mmHg
• Melt Point(°C): 62°C
• Molecular Weight: 394.800 g/mol
• XLogP3: 14.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 25
• Exact Mass: 394.454 Da
• Monoisotopic Mass: 394.454 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 218.000
• 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

References

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