2-Methyloctanoic acid - ≥95% , CAS No.3004-93-1

CAS: 3004-93-1 Cat. No.: M695135 Fórmula: C₉H₁₈O₂ Peso molecular: 158.24 Número EC: 221-104-4 PubChem CID: 94251

CALIDAD & PUREZA ≥95%

Storage

Room temperature,Desiccated

Shipped In

Normal

Especificaciones

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature,Desiccated

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

Pubchem Sid

528757393

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528757393

Sonrisas canónicas

CCCCCCC(C)C(=O)O

IUPAC Name

2-methyloctanoic acid

InChIKey

YSEQNZOXHCKLOG-UHFFFAOYSA-N

INCHI

1S/C9H18O2/c1-3-4-5-6-7-8(2)9(10)11/h8H,3-7H2,1-2H3,(H,10,11)

Isómeros SMILES

CCCCCCC(C)C(=O)O

PubChem CID

94251

Peso molecular

158.24

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: Methyl-branched fatty acids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Medium-chain fatty acid - Methyl-branched fatty acid - Branched fatty acid - Monocarboxylic acid or derivatives - 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: Branched fatty acids

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

• Peso molecular: 158.240 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 158.131 Da
• Monoisotopic Mass: 158.131 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 110.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1