Dodecahydrofluorene (mixture of isomers) - ≥97%(GC) , CAS No.5744-03-6

CAS: 5744-03-6 Cat. No.: D155176 Molecular Weight: 178.32 EC Number: 227-268-3

GRADE & PURITY ≥97%(GC)

Synonyms

MFCD00001161 | P2393 | PERHYDROFLUORENE | DTXSID30871144 | T72646 | Dodecahydro-1H-fluorene | Fluorene, dodecahydro- | Perhydrofluorene, 97% | Dodecahydrofluorene | NCIOpen2_000648 | OLWAZOBRCQWWDB-UHFFFAOYSA- | NSC 76673 | AKOS015912632 | NSC76673 | NSC-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

MFCD00001161 | P2393 | PERHYDROFLUORENE | DTXSID30871144 | T72646 | Dodecahydro-1H-fluorene | Fluorene, dodecahydro- | Perhydrofluorene, 97% | Dodecahydrofluorene | NCIOpen2_000648 | OLWAZOBRCQWWDB-UHFFFAOYSA- | NSC 76673 | AKOS015912632 | NSC76673 | NSC-

Specifications & Purity

≥97%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥97%(GC)

Names and Identifiers

• Canonical Smiles: C1CCC2C(C1)CC3C2CCCC3
• IUPAC Name: 2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene
• InChIKey: OLWAZOBRCQWWDB-UHFFFAOYSA-N
• INCHI: 1S/C13H22/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h10-13H,1-9H2
• Isomeric SMILES: C1CCC2C(C1)CC3C2CCCC3
• Molecular Weight: 178.32
• Reaxy-Rn: 2071925
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2071925&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Hydrocarbons
    • Class Polycyclic hydrocarbons

• Kingdom: Organic compounds
• Superclass: Hydrocarbons
• Class: Polycyclic hydrocarbons
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Polycyclic hydrocarbons
• Alternative Parents: Saturated hydrocarbons
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Polycyclic hydrocarbon - Saturated hydrocarbon - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as polycyclic hydrocarbons. These are polycyclic organic compounds made up only of carbon and hydrogen atoms.
• 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

• Refractive Index: 1.5
• Flash Point(°F): 64°C(lit.)
• Flash Point(°C): 64°C(lit.)
• Boil Point(°C): 253°C(lit.)
• Melt Point(°C): 15°C(lit.)
• Molecular Weight: 178.310 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 178.172 Da
• Monoisotopic Mass: 178.172 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 164.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 4
• 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. Wenya Hu, Jialin Niu, Ruoning Bao, Chenglong Dong, Habtegabir Sara Girmay, Chunming Xu, Yehua Han.  (2023)  Selective Characterization of Olefins by Paternò–Büchi Reaction with Ultrahigh Resolution Mass Spectrometry.  ANALYTICAL CHEMISTRY,      [PMID:37728182] [10.1021/acs.analchem.3c02966]