Heptacosane - ≥96% , CAS No.593-49-7

CAS: 593-49-7 Cat. No.: H708337 Molecular Weight: 380.75 EC Number: 209-792-4

GRADE & PURITY ≥96%

Synonyms

n-Heptacosane

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

n-Heptacosane

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Canonical Smiles: CCCCCCCCCCCCCCCCCCCCCCCCCCC
• IUPAC Name: heptacosane
• InChIKey: BJQWYEJQWHSSCJ-UHFFFAOYSA-N
• INCHI: 1S/C27H56/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-27H2,1-2H3
• Isomeric SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC
• WGK Germany: 3
• Molecular Weight: 380.75
• Reaxy-Rn: 1706242
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1706242&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: Solubility in hot Toluene almost transparency
• Flash Point(°F): 248 °F
• Flash Point(°C): 120 °C
• Boil Point(°C): 270°/15mm Hg
• Melt Point(°C): 58-60°C
• Molecular Weight: 380.700 g/mol
• XLogP3: 14.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 24
• Exact Mass: 380.438 Da
• Monoisotopic Mass: 380.438 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 208.000
• 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

1. Lina Pan, Wenfang Gao, Xinyu Liu, Dongyu Qin, Tiantian Zhang, Rui Ren, Weiyi Zhang, Meidi Sun, Cuiqing Gao, Penghua Bai, Wei You, Gengping Zhu, Min Li.  (2023)  Parasitoids as taxonomists: how does the parasitoid Chouioia cunea distinguish between a host and a non-host?.  PEST MANAGEMENT SCIENCE,  79  (11): (4547-4556).  [PMID:37427488] [10.1002/ps.7656]