2,2-Di-n-octyl-1,3-propanediol - ≥95%(GC) , CAS No.106868-09-1

CAS: 106868-09-1 Cat. No.: D155991 Peso molecular: 300.53

GRADE & PURITY ≥95%(GC)

Synonyms

T70055 | DTXSID50447421 | 2,2-dioctylpropane-1,3-diol | SCHEMBL182466 | AS-59114 | 1,3-Dihydroxy-2,2-di-n-octylpropane | 2,2-Di-n-octyl-1,3-propanediol, >/=95% | AKOS024390328 | D2842 | 9,9-Bis(hydroxymethyl)heptadecane | 2,2-Di-n-octyl-1,3-propanediol |

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

T70055 | DTXSID50447421 | 2, 2-dioctylpropane-1, 3-diol | SCHEMBL182466 | AS-59114 | 1, 3-Dihydroxy-2, 2-di-n-octylpropane | 2, 2-Di-n-octyl-1, 3-propanediol, >/=95% | AKOS024390328 | D2842 | 9, 9-Bis(hydroxymethyl)heptadecane | 2, 2-Di-n-octyl-1, 3-propanediol |

Especificaciones y pureza

≥95%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%(GC)

Nombres e identificadores

• Sonrisas canónicas: CCCCCCCCC(CCCCCCCC)(CO)CO
• IUPAC Name: 2,2-dioctylpropane-1,3-diol
• InChIKey: NFPNQEAEXIXGNY-UHFFFAOYSA-N
• INCHI: 1S/C19H40O2/c1-3-5-7-9-11-13-15-19(17-20,18-21)16-14-12-10-8-6-4-2/h20-21H,3-18H2,1-2H3
• Isómeros SMILES: CCCCCCCCC(CCCCCCCC)(CO)CO
• Peso molecular: 300.53
• Reaxy-Rn: 5921819
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5921819&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: 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
• 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: 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

Propiedades químicas y físicas

• Solubilidad: Soluble in Methanol
• Peso molecular: 300.500 g/mol
• XLogP3: 7.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 16
• Exact Mass: 300.303 Da
• Monoisotopic Mass: 300.303 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 182.000
• 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