5-Hexen-1-ol - ≥95% , CAS No.821-41-0

CAS: 821-41-0 Cat. No.: H684655 Molecular Weight: 100.16 Beilstein Registry Number: 1236458 EC Number: 212-477-4

GRADE & PURITY ≥95%

Synonyms

5-Hexenol

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

5-Hexenol

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C=CCCCCO
• IUPAC Name: hex-5-en-1-ol
• InChIKey: UIZVMOZAXAMASY-UHFFFAOYSA-N
• INCHI: 1S/C6H12O/c1-2-3-4-5-6-7/h2,7H,1,3-6H2
• Isomeric SMILES: C=CCCCCO
• WGK Germany: 1
• UN Number: 1987
• Packing Group: III
• Molecular Weight: 100.16
• Beilstein: 1236458
• Reaxy-Rn: 1236458
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1236458&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: Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty alcohol - 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.
• Refractive Index: 1.434-1.436
• Flash Point(°F): 116.6 °F
• Flash Point(°C): 47℃
• Boil Point(°C): 78-80 °C/25 mmHg (lit.)
• Molecular Weight: 100.160 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 100.089 Da
• Monoisotopic Mass: 100.089 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 41.400
• 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

References

1. Xiaoping Zhang, Xiang Ren, Konstantin Chingin, Jiaquan Xu, Xin Yan, Huanwen Chen.  (2020)  Mass spectrometry distinguishing C=C location and cis/trans isomers: A strategy initiated by water radical cations.  ANALYTICA CHIMICA ACTA,      [PMID:33190697] [10.1016/j.aca.2020.09.027]