Ethyl hydrogen suberate - ≥98% , CAS No.14113-01-0

CAS: 14113-01-0 Cat. No.: E330642 Fórmula: C₁₀H₁₈O₂ Peso molecular: 202.25 Número CE: 237-968-0

GRAU & PUREZA ≥98%

Synonyms

EINECS 237-968-0 | Octanedioic acid,1-ethyl ester | 8-ethoxy-8-oxooctanoate | Ethyl hydrogen suberate | 8-ethoxy-8-oxooctanoic acid | 8-ethoxy-8-oxo-octanoic acid | A807733 | octanedioic acid monoethyl ester | MFCD00014385 | FT-0626346 | SCHEMBL1231751 |

Storage

Room temperature

Shipped In

Normal

Especificações

Sinónimos

EINECS 237-968-0 | Octanedioic acid,1-ethyl ester | 8-ethoxy-8-oxooctanoate | Ethyl hydrogen suberate | 8-ethoxy-8-oxooctanoic acid | 8-ethoxy-8-oxo-octanoic acid | A807733 | octanedioic acid monoethyl ester | MFCD00014385 | FT-0626346 | SCHEMBL1231751 |

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

488186227

Sorrisos canónicos

CCOC(=O)CCCCCCC(=O)O

IUPAC Name

8-ethoxy-8-oxooctanoic acid

InChIKey

KCFVQEAPUOVXTH-UHFFFAOYSA-N

INCHI

1S/C10H18O4/c1-2-14-10(13)8-6-4-3-5-7-9(11)12/h2-8H2,1H3,(H,11,12)

SMILES isoméricas

CCOC(=O)CCCCCCC(=O)O

Peso molecular

202.25

Reaxy-Rn

1775737

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1775737&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Medium-chain fatty acids
• Alternative Parents: Fatty acid esters Dicarboxylic acids and derivatives Carboxylic acid esters Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Medium-chain fatty acid - Fatty acid ester - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Descrição: This compound belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 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

Propriedades químicas e físicas

• Ponto de ebulição (°C): ~304.7° C at 760 mmHg (Predicted)
• Ponto de fusão (°C): 25-27° C
• Peso molecular: 202.250 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 202.121 Da
• Monoisotopic Mass: 202.121 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 177.000
• 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