2,2,3,4,4,4-Hexafluoro-1-butanol - ≥95%(GC) , CAS No.382-31-0

CAS: 382-31-0 Cat. No.: H135827 Molecular Weight: 182.07 Beilstein Registry Number: 1(4)1547 EC Number: 206-842-7

GRADE & PURITY ≥95%(GC)

Synonyms

1H,1H,3H-Perfluorobutanol | AMY6761 | 1H,1H,3H-Hexafluorobutanol | MFCD00042309 | 1-Butanol, 2,2,3,4,4,4-hexafluoro- | BS-16980 | 2,2,3,4,4,4-Hexafluorobutanol | AKOS006222982 | 2,2,3,4,4,4-Hexafluorobutanol-1 | 2,2,3,4,4,4-hexafluorobutyl alcohol | EINEC

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1H, 1H, 3H-Perfluorobutanol | AMY6761 | 1H, 1H, 3H-Hexafluorobutanol | MFCD00042309 | 1-Butanol, 2, 2, 3, 4, 4, 4-hexafluoro- | BS-16980 | 2, 2, 3, 4, 4, 4-Hexafluorobutanol | AKOS006222982 | 2, 2, 3, 4, 4, 4-Hexafluorobutanol-1 | 2, 2, 3, 4, 4, 4-hexafluorobutyl alcohol | EINEC

Specifications & Purity

≥95%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥95%(GC)

Names and Identifiers

• Canonical Smiles: C(C(C(C(F)(F)F)F)(F)F)O
• IUPAC Name: 2,2,3,4,4,4-hexafluorobutan-1-ol
• InChIKey: LVFXLZRISXUAIL-UHFFFAOYSA-N
• INCHI: 1S/C4H4F6O/c5-2(4(8,9)10)3(6,7)1-11/h2,11H,1H2
• Isomeric SMILES: C(C(C(C(F)(F)F)F)(F)F)O
• WGK Germany: 3
• Molecular Weight: 182.07
• Beilstein: 1(4)1547
• Reaxy-Rn: 1753872
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1753872&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Halohydrins
      • Subclass Fluorohydrins

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Halohydrins
• Subclass: Fluorohydrins
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorohydrins
• Alternative Parents: Primary alcohols Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fluorohydrin - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organofluoride - Alkyl halide - Alkyl fluoride - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as fluorohydrins. These are alcohols substituted by a fluorine atom at a saturated carbon atom otherwise bearing only hydrogen or hydrocarbyl groups.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.31
• Flash Point(°F): 143.6 °F
• Flash Point(°C): 62 °C
• Boil Point(°C): 113 °C
• Molecular Weight: 182.060 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 182.017 Da
• Monoisotopic Mass: 182.017 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 129.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1