5-Dodecyne - ≥98% , CAS No.19780-12-2

CAS: 19780-12-2 Cat. No.: D155795 Formula: C₁₂H₂₂ Molecular Weight: 166.31 EC Number: 679-716-6

GRADE & PURITY ≥98%

Synonyms

dodec-5-yne|5-C12H22|5-Dodecyne|Dodec-5-yne|n-Butyl n-hexyl acetylene

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

dodec-5-yne | 5-C12H22 | 5-Dodecyne | Dodec-5-yne | n-Butyl n-hexyl acetylene

Specifications & Purity

≥98%

Storage

Room temperature,Argon charged

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Canonical Smiles

CCCCCCC#CCCCC

IUPAC Name

dodec-5-yne

InChIKey

JQPXWRQCSIYOOP-UHFFFAOYSA-N

INCHI

1S/C12H22/c1-3-5-7-9-11-12-10-8-6-4-2/h3-9,11H2,1-2H3

Isomeric SMILES

CCCCCCC#CCCCC

Molecular Weight

166.31

Reaxy-Rn

1739509

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1739509&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Hydrocarbons
    • Class Unsaturated hydrocarbons
      • Subclass Acetylenes
        • Level5 Acyclic acetylenes
          • Level6 Alkynes
            • Level7 Terminal alkynes

• Kingdom: Organic compounds
• Superclass: Hydrocarbons
• Class: Unsaturated hydrocarbons
• Subclass: Acetylenes
• Intermediate Tree Nodes: Acyclic acetylenes - Alkynes
• Direct Parent: Terminal alkynes
• Alternative Parents: Unsaturated aliphatic hydrocarbons
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Monosubstituted alkyne - Unsaturated aliphatic hydrocarbon - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as terminal alkynes. These are alkynes featuring a carbon substituent on one acetylenic carbon, and a hydrogen on the other carbon.
• 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

• Sensitivity: Air sensitive
• Flash Point(°C): 78 °C
• Boil Point(°C): 93°C/15mmHg(lit.)
• Molecular Weight: 166.300 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 6
• Exact Mass: 166.172 Da
• Monoisotopic Mass: 166.172 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 133.000
• 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