2，2-Dipropylpentanoic acid - ≥95% , CAS No.52061-75-3

CAS: 52061-75-3 Cat. No.: D695441 Formule: C₁₁H₂₂O₂ Poids moléculaire: 186.29 Numéro CE: 257-631-1 PubChem CID: 104067

GRADE & PURITY ≥95%

Synonyms

Valproic Acid EP Impurity D | 2-Propyl Valproate | TRIPROPYLACETIC ACID

Storage

Room temperature

Specifications

Synonymes

Valproic Acid EP Impurity D | 2-Propyl Valproate | TRIPROPYLACETIC ACID

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Pureté

≥95%

Noms et identifiants

Sourires canoniques

CCCC(CCC)(CCC)C(=O)O

IUPAC Name

2,2-dipropylpentanoic acid

InChIKey

UMJGAWHIMHSGMU-UHFFFAOYSA-N

INCHI

1S/C11H22O2/c1-4-7-11(8-5-2,9-6-3)10(12)13/h4-9H2,1-3H3,(H,12,13)

Isomères SMILES

CCCC(CCC)(CCC)C(=O)O

PubChem CID

104067

Poids moléculaire

186.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Fatty Acyls
      • Subclass Fatty acids and conjugates
        • Level5 Branched fatty acids
          • Level6 Methyl-branched fatty acids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Branched fatty acids
• Direct Parent: Methyl-branched fatty acids
• Alternative Parents: Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Methyl-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
• Description: This compound belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 186.290 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 186.162 Da
• Monoisotopic Mass: 186.162 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 135.000
• 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