n-Octanal Diethyl Acetal - ≥97%(GC) , CAS No.54889-48-4

CAS: 54889-48-4 Cat. No.: N159864 Molecular Weight: 202.34 EC Number: 259-385-0

GRADE & PURITY ≥97%(GC)

Synonyms

Octane, 1,1-diethoxy- | AKOS030228002 | SCHEMBL3506995 | D91870 | MFCD00672807 | EINECS 259-385-0 | n-OctanalDiethylAcetal | O0427 | 1,1-Diethoxyoctane | 1,1-diethoxy-octane | AI3-05099 | Octanal diethyl acetal | Octane,1-diethoxy- | NSC408319 | NSC-40831

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

Octane, 1, 1-diethoxy- | AKOS030228002 | SCHEMBL3506995 | D91870 | MFCD00672807 | EINECS 259-385-0 | n-OctanalDiethylAcetal | O0427 | 1, 1-Diethoxyoctane | 1, 1-diethoxy-octane | AI3-05099 | Octanal diethyl acetal | Octane, 1-diethoxy- | NSC408319 | NSC-40831

Specifications & Purity

≥97%(GC)

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥97%(GC)

Names and Identifiers

• Canonical Smiles: CCCCCCCC(OCC)OCC
• IUPAC Name: 1,1-diethoxyoctane
• InChIKey: BRKIPAWFUDCCOO-UHFFFAOYSA-N
• INCHI: 1S/C12H26O2/c1-4-7-8-9-10-11-12(13-5-2)14-6-3/h12H,4-11H2,1-3H3
• Isomeric SMILES: CCCCCCCC(OCC)OCC
• Molecular Weight: 202.34
• Reaxy-Rn: 1700038
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1700038&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Acetals
• Alternative Parents: Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Acetal - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as acetals. These are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups.
• 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

• Sensitivity: Moisture Sensitive
• Refractive Index: 1.42
• Flash Point(°C): 58 °C
• Boil Point(°C): 115°C/20mmHg(lit.)
• Molecular Weight: 202.330 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 10
• Exact Mass: 202.193 Da
• Monoisotopic Mass: 202.193 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 98.500
• 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