Dotriacontane - analytical standard, ≥99%(GC) , CAS No.544-85-4

CAS: 544-85-4 Cat. No.: D104743 Molecular Weight: 450.87 Beilstein Registry Number: 1783260 EC Number: 208-881-5

GRADE & PURITY Analytical standard, ≥99%(GC)

Synonyms

DOTRIACONTANE|n-Dotriacontane|544-85-4|Bicetyl|NSC 6361|EINECS 208-881-5|UNII-7KSV90RN23|BRN 1783260|7KSV90RN23|AI3-52367|NSC-6361|DTXSID5052202|CHEBI:36020|HSDB 8362|4-01-00-00595 (Beilstein Handbook Reference)|n-Dotriacontane 100 microg/mL in n-Hexane|C

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DOTRIACONTANE | n-Dotriacontane | 544-85-4 | Bicetyl | NSC 6361 | EINECS 208-881-5 | UNII-7KSV90RN23 | BRN 1783260 | 7KSV90RN23 | AI3-52367 | NSC-6361 | DTXSID5052202 | CHEBI:36020 | HSDB 8362 | 4-01-00-00595 (Beilstein Handbook Reference) | n-Dotriacontane 100 microg/mL in n-Hexane | C

Specifications & Purity

analytical standard, ≥99%(GC)

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Purity

≥99%(GC)

Names and Identifiers

• Canonical Smiles: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• IUPAC Name: dotriacontane
• InChIKey: QHMGJGNTMQDRQA-UHFFFAOYSA-N
• INCHI: 1S/C32H66/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3
• Isomeric SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• WGK Germany: 3
• RTECS: JT2360000
• Molecular Weight: 450.87
• Beilstein: 1783260
• Reaxy-Rn: 1783260
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1783260&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: Hydrocarbons

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

• Refractive Index: 1.455
• Boil Point(°C): 467°C
• Melt Point(°C): 69.7°C
• Molecular Weight: 450.900 g/mol
• XLogP3: 16.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 29
• Exact Mass: 450.516 Da
• Monoisotopic Mass: 450.516 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 264.000
• 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. Xinxin He, Xiaoya Liu, Jun Tang, Haifeng Dong, Yasuhiro Sugawara, Yan Jun Li, Zongmin Ma, Jun Liu.  (2023)  Effect of Preparation Processes on Structural Thermal Stability and Collision Energy Dissipation of Common Antirelaxation Coatings on Quartz Substrates.  LANGMUIR,      [PMID:37651224] [10.1021/acs.langmuir.3c01480]

2. Qing Du, Xin Shang, Yangyang Yuan, Xiong Su, Yanqiang Huang.  (2025)  Hydrocracking of Polyethylene to Gasoline-Range Hydrocarbons over a Ruthenium-Zeolite Bifunctional Catalyst System with Optimal Synergy of Metal and Acid Sites.  Catalysts,  15  (4): (335).  [PMID:] [10.3390/catal15040335]