1,5-Hexadiene-3,4-diol (Mixture of isomers,stabilized with HQ) - ≥95%(GC) , CAS No.1069-23-4

CAS: 1069-23-4 Cat. No.: H157283 Molecular Weight: 114.14 EC Number: 213-955-5

GRADE & PURITY ≥95%(GC)

Synonyms

AS-11750 | Z957Z497HK | 1,5-HEXADIENE,3,4-DIHYDROXY- | NSC 60695 | Divinylglycol | FT-0606435 | Divinylethylene Glycol | 1,5-Hexadiene-3,4-diol (stabilized with HQ) | SB18658 | 1,2-Divinylglycol | A801535 | AI3-14412 | Divinylglykol | Hexa-1,5-diene-3,4-d

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

AS-11750 | Z957Z497HK | 1, 5-HEXADIENE, 3, 4-DIHYDROXY- | NSC 60695 | Divinylglycol | FT-0606435 | Divinylethylene Glycol | 1, 5-Hexadiene-3, 4-diol (stabilized with HQ) | SB18658 | 1, 2-Divinylglycol | A801535 | AI3-14412 | Divinylglykol | Hexa-1, 5-diene-3, 4-d

Specifications & Purity

≥95%(GC)

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%(GC)

Names and Identifiers

• Canonical Smiles: C=CC(C(C=C)O)O
• IUPAC Name: hexa-1,5-diene-3,4-diol
• InChIKey: KUQWZSZYIQGTHT-UHFFFAOYSA-N
• INCHI: 1S/C6H10O2/c1-3-5(7)6(8)4-2/h3-8H,1-2H2
• Isomeric SMILES: C=CC(C(C=C)O)O
• Molecular Weight: 114.14
• Reaxy-Rn: 1616450
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1616450&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Alcohols and polyols
        • Level5 Polyols
          • Level6 1,2-diols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Polyols
• Direct Parent: 1,2-diols
• Alternative Parents: Secondary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Secondary alcohol - 1,2-diol - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions.
• 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: Soluble in Methanol
• Sensitivity: Light Sensitive,Heat Sensitive
• Refractive Index: 1.48
• Flash Point(°F): 197.6℉
• Flash Point(°C): 92°C(lit.)
• Boil Point(°C): 198°C(lit.)
• Molecular Weight: 114.140 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 114.068 Da
• Monoisotopic Mass: 114.068 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 76.500
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1