Suberic acid monomethyl ester - ≥97% , CAS No.3946-32-5

CAS: 3946-32-5 Cat. No.: S119949 Peso molecular: 188.22 Beilstein Registry Number: 2(4)2029 Número EC: 609-687-7 PubChem CID: 554191

GRADE & PURITY ≥97%

Synonyms

8-Methoxy-8-oxooctanoic acid | Monomethyl Suberate | Subericacidmonomethylester | 8-Methoxy-8-oxooctanoic acid # | A873652 | S0440 | Octanedioic Acid Monomethyl Ester | DTXSID90339174 | SCHEMBL623551 | Suberic acid MonoMethy ester | MFCD00004427 | Suberic

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Sinónimos

8-Methoxy-8-oxooctanoic acid | Monomethyl Suberate | Subericacidmonomethylester | 8-Methoxy-8-oxooctanoic acid # | A873652 | S0440 | Octanedioic Acid Monomethyl Ester | DTXSID90339174 | SCHEMBL623551 | Suberic acid MonoMethy ester | MFCD00004427 | Suberic

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature, Argon charged

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 504759236
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759236
• Sonrisas canónicas: COC(=O)CCCCCCC(=O)O
• IUPAC Name: 8-methoxy-8-oxooctanoic acid
• InChIKey: KOVPXZDUVJGGFU-UHFFFAOYSA-N
• INCHI: 1S/C9H16O4/c1-13-9(12)7-5-3-2-4-6-8(10)11/h2-7H2,1H3,(H,10,11)
• Isómeros SMILES: COC(=O)CCCCCCC(=O)O
• WGK Alemania: 3
• PubChem CID: 554191
• Peso molecular: 188.22
• Beilstein: 2(4)2029
• Reaxy-Rn: 1774584

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Medium-chain fatty acids
• Alternative Parents: Fatty acid methyl esters Dicarboxylic acids and derivatives Methyl esters Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Medium-chain fatty acid - Fatty acid methyl ester - Fatty acid ester - Dicarboxylic acid or derivatives - Methyl ester - 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 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

Propiedades químicas y físicas

• Sensibilidad: Moisture sensitive
• Índice de refracción: 1.444
• Punto de inflamación (°F): 235.4 °F
• Punto de inflamación (°C): 113 °C
• Punto de ebullición (°C): 185-186 °C/18 mmHg
• Punto de fusión (°C): 17-19°C
• Peso molecular: 188.220 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 188.105 Da
• Monoisotopic Mass: 188.105 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 165.000
• 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