(S)-2-Chloro-4-methylvaleric Acid - ≥97%(T) , CAS No.28659-81-6

CAS: 28659-81-6 Cat. No.: S161181 Peso molecular: 150.6 Número EC: 679-642-4 PubChem CID: 12732683

GRADE & PURITY ≥97%(T)

Synonyms

AKOS015848435 | C1371 | A5414 | (S)-2-Chloro-4-methylpentanoic Acid | (S)-2-Chloro-4-methyl-pentanoic acid | (2s)-2-Chloro-4-Methylpentanoic Acid | (S)-alpha-chloroisocaproate | J-017183 | Q27449814 | (S)-2-Chloro-4-methyl-N-valericacid | Pentanoic acid,

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

AKOS015848435 | C1371 | A5414 | (S)-2-Chloro-4-methylpentanoic Acid | (S)-2-Chloro-4-methyl-pentanoic acid | (2s)-2-Chloro-4-Methylpentanoic Acid | (S)-alpha-chloroisocaproate | J-017183 | Q27449814 | (S)-2-Chloro-4-methyl-N-valericacid | Pentanoic acid,

Especificaciones y pureza

≥97%(T)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%(T)

Nombres e identificadores

• Pubchem Sid: 488198237
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488198237
• Sonrisas canónicas: CC(C)CC(C(=O)O)Cl
• IUPAC Name: (2S)-2-chloro-4-methylpentanoic acid
• InChIKey: CBQBIPRPIHIKPW-YFKPBYRVSA-N
• INCHI: 1S/C6H11ClO2/c1-4(2)3-5(7)6(8)9/h4-5H,3H2,1-2H3,(H,8,9)/t5-/m0/s1
• Isómeros SMILES: CC(C)C[C@@H](C(=O)O)Cl
• PubChem CID: 12732683
• Peso molecular: 150.6
• Reaxy-Rn: 1721736

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: Halogenated fatty acids
• Alternative Parents: Methyl-branched fatty acids Alpha-halocarboxylic acids Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Branched fatty acid - Halogenated fatty acid - Methyl-branched fatty acid - Alpha-halocarboxylic acid - Alpha-halocarboxylic acid or derivatives - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organochloride - Organohalogen compound - Organic oxide - Carbonyl group - Organic oxygen compound - Alkyl chloride - Alkyl halide - Organooxygen compound - Hydrocarbon derivative - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as halogenated fatty acids. These are fatty acids with a chain that carries a halogen atom (Cl,F,I,Br).
• 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: 1.44
• Rotación específica [α]: -34° (neat)
• Punto de inflamación (°C): 92 °C
• Punto de ebullición (°C): 126°C/30mmHg(lit.)
• Peso molecular: 150.600 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 150.045 Da
• Monoisotopic Mass: 150.045 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 101.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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