Caproic acid-1-13C - ≥99%,≥99 atom% ¹³C , CAS No.58454-07-2

CAS: 58454-07-2 Cat. No.: C1248063 Peso molecular: 117.15 Número EC: 693-082-8 PubChem CID: 12222600

GRADE & PURITY ≥99%,≥99 atom% ¹³C

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥99%, ≥99 atom% ¹³C

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥99%, ≥99 atom% ¹³C

Nombres e identificadores

• Sonrisas canónicas: CCCCCC(=O)O
• IUPAC Name: (113C)hexanoic acid
• InChIKey: FUZZWVXGSFPDMH-PTQBSOBMSA-N
• INCHI: 1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)/i6+1
• Isómeros SMILES: CCCCC[13C](=O)O
• PubChem CID: 12222600
• Número ONU: 2829
• Peso molecular: 117.15

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

• Índice de refracción: n20/D 1.416 (lit.)
• Punto de inflamación (°F): 215.6 °F
• Punto de inflamación (°C): 102 °C
• Punto de ebullición (°C): 202-203℃ (lit.)
• Punto de fusión (°C): −3℃ (lit.)
• Peso molecular: 117.150 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 117.087 Da
• Monoisotopic Mass: 117.087 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 68.900
• Isotope Atom Count: 1
• 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