Monoethyl 4-Oxoheptanedioate - ≥97% , CAS No.1506-55-4

CAS: 1506-55-4 Cat. No.: M158767 Peso molecular: 202.21 Beilstein Registry Number: 3(4)1830 Número EC: 691-512-9

GRADE & PURITY ≥97%

Synonyms

Monoethyl 4-Oxoheptanedioate | Heptanedioic acid, 4-oxo-, 1-ethyl ester | Ethyl hydrogen 4-oxoheptanedioate | 7-Ethoxy-4,7-dioxoheptanoicacid | AKOS027320887 | JYEYJELELKLPLO-UHFFFAOYSA-N | O0211 | BAA50655 | MFCD00059093 | AS-64505 | SCHEMBL8350828 | 3-O

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Monoethyl 4-Oxoheptanedioate | Heptanedioic acid, 4-oxo-, 1-ethyl ester | Ethyl hydrogen 4-oxoheptanedioate | 7-Ethoxy-4, 7-dioxoheptanoicacid | AKOS027320887 | JYEYJELELKLPLO-UHFFFAOYSA-N | O0211 | BAA50655 | MFCD00059093 | AS-64505 | SCHEMBL8350828 | 3-O

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488190345
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190345
• Sonrisas canónicas: CCOC(=O)CCC(=O)CCC(=O)O
• IUPAC Name: 7-ethoxy-4,7-dioxoheptanoic acid
• InChIKey: JYEYJELELKLPLO-UHFFFAOYSA-N
• INCHI: 1S/C9H14O5/c1-2-14-9(13)6-4-7(10)3-5-8(11)12/h2-6H2,1H3,(H,11,12)
• Isómeros SMILES: CCOC(=O)CCC(=O)CCC(=O)O
• Peso molecular: 202.21
• Beilstein: 3(4)1830
• Reaxy-Rn: 1784124
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1784124&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Keto acids and derivatives
      • Subclass Medium-chain keto acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Keto acids and derivatives
• Subclass: Medium-chain keto acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Medium-chain keto acids and derivatives
• Alternative Parents: Gamma-keto acids and derivatives Fatty acid esters Dicarboxylic acids and derivatives Ketones Carboxylic acid esters Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Medium-chain keto acid - Gamma-keto acid - Fatty acid ester - Fatty acyl - Dicarboxylic acid or derivatives - Ketone - Carboxylic acid ester - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain.
• 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

• Punto de fusión (°C): 70 °C
• Peso molecular: 202.200 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 202.084 Da
• Monoisotopic Mass: 202.084 Da
• Topological Polar Surface Area: 80.700 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 221.000
• 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