1,2-Octanediol - ≥96%, used for 1,2-Octanediol was used as organic modifier to improve the HPLC separation of organic acids and bases. It was also used in preparation of halohydrin palmitates. various applications , CAS No.1117-86-8

CAS: 1117-86-8 Cat. No.: O108069 Fórmula: C₈H₁₈O₂ Peso molecular: 146.23 Beilstein Registry Number: 1(3)227 Número EC: 214-254-7

GRADE & PURITY ≥96%

Storage

Room temperature,Argon charged

Shipped In

Normal

Descripción general

1,2-Octanediol is a potential pediculicide and is useful for treating head louse infestation clinically.

Specifications

Especificaciones y pureza

≥96%

Aplicación

1,2-Octanediol was used as organic modifier to improve the HPLC separation of organic acids and bases. It was also used in preparation of halohydrin palmitates.

Condiciones de almacenamiento de almacenamiento

Room temperature,Argon charged

Enviado en

Normal

Pureza

≥96%

Nombres e identificadores

Pubchem Sid

504752535

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504752535

Sonrisas canónicas

CCCCCCC(CO)O

IUPAC Name

octane-1,2-diol

InChIKey

AEIJTFQOBWATKX-UHFFFAOYSA-N

INCHI

1S/C8H18O2/c1-2-3-4-5-6-8(10)7-9/h8-10H,2-7H2,1H3

Isómeros SMILES

CCCCCCC(CO)O

WGK Alemania

2

Peso molecular

146.23

Beilstein

1(3)227

Reaxy-Rn

1719619

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1719619&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: 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
• Descripción: 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: Fatty alcohols

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

Propiedades químicas y físicas

• Sensibilidad: Hygroscopic
• Punto de congelación (°C): 26 °C
• Punto de inflamación (°F): 284 °F
• Punto de inflamación (°C): 140℃
• Punto de ebullición (°C): 131-132 °C/10 mmHg
• Punto de fusión (°C): 36-38°C
• Peso molecular: 146.230 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 146.131 Da
• Monoisotopic Mass: 146.131 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 64.300
• 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