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

CAS: 14113-01-0 Cat. No.: E330642 Formula: C₁₀H₁₈O₂ Peso molecolare: 202.25 Numero EC: 237-968-0

QUALITÀ & PUREZZA ≥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

Specifiche

Sinonimi

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 |

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%

Nomi e identificatori

Pubchem Sid

488186227

Sorrisi canonici

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)

Isomeri SMILES

CCOC(=O)CCCCCCC(=O)O

Peso molecolare

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
• Descrizione: 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

Proprietà chimiche e fisiche

• Punto di ebollizione (°C): ~304.7° C at 760 mmHg (Predicted)
• Punto di fusione (°C): 25-27° C
• Peso molecolare: 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