1,2-Hexanediol - ≥98% , CAS No.6920-22-5

CAS: 6920-22-5 Cat. No.: H108067 Formula: C₆H₁₄O₂ Molecular Weight: 118.17 Beilstein Registry Number: 1719244 EC Number: 230-029-6

GRADE & PURITY ≥98%

Synonyms

1,2-HEXANEDIOL, DL | 2,2,6,6-Tetrakis(hydroxymEt)cyclohexanol | AI3-13210 | DTXSID40863959 | EC 230-029-6 | UNII-1A47WPG80V | W-104641 | 1,2-Dihydroxyhexane | H0688 | dl-hexane-1,2-diol | TR046Y3K1G | AKOS015915402 | 3-AMINO-3-(3,4-DIHYDROXY-PHENYL)-PROPI

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

1,2-HEXANEDIOL, DL | 2,2,6,6-Tetrakis(hydroxymEt)cyclohexanol | AI3-13210 | DTXSID40863959 | EC 230-029-6 | UNII-1A47WPG80V | W-104641 | 1,2-Dihydroxyhexane | H0688 | dl-hexane-1,2-diol | TR046Y3K1G | AKOS015915402 | 3-AMINO-3-(3,4-DIHYDROXY-PHENYL)-PROPI

Specifications & Purity

≥98%

Storage

Room temperature,Argon charged

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Pubchem Sid

488186826

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488186826

Canonical Smiles

CCCCC(CO)O

IUPAC Name

hexane-1,2-diol

InChIKey

FHKSXSQHXQEMOK-UHFFFAOYSA-N

INCHI

1S/C6H14O2/c1-2-3-4-6(8)5-7/h6-8H,2-5H2,1H3

Isomeric SMILES

CCCCC(CO)O

WGK Germany

2

Molecular Weight

118.17

Beilstein

1719244

Reaxy-Rn

1719244

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1719244&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty alcohols

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty alcohols
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty alcohols
• Alternative Parents: Secondary alcohols 1,2-diols Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty alcohol - Secondary alcohol - 1,2-diol - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon 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

• Solubility: Miscible with water, lower aliphatic hydrocarbons and fatty acids.
• Sensitivity: Moisture sensitive；Hygroscopic
• Refractive Index: 1.442
• Flash Point(°F): 251.6 °F
• Flash Point(°C): 122 °C
• Boil Point(°C): 223-224°C
• Molecular Weight: 118.170 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 118.099 Da
• Monoisotopic Mass: 118.099 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 45.800
• 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