Valproic Acid-d4 , CAS No.87745-17-3

CAS: 87745-17-3 Cat. No.: V341896 Summenformel: C₈H₁₂D₄O₂ Molekulargewicht: 148.24 PubChem CID: 76973098

Synonyms

3,3,3',3'-Tetradeuterovalproic Acid | 2-(Propyl-1,1-d2)-pentanoic-3,3-d2 Acid

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

3,3,3',3'-Tetradeuterovalproic Acid | 2-(Propyl-1,1-d2)-pentanoic-3,3-d2 Acid

Storage

Room temperature

Verschickt in

Normal

Namen und Kennungen

• Kanonisches Lächeln: CCCC(CCC)C(=O)O
• IUPAC Name: 3,3-dideuterio-2-(1,1-dideuteriopropyl)pentanoic acid
• InChIKey: NIJJYAXOARWZEE-NZLXMSDQSA-N
• INCHI: 1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/i5D2,6D2
• Isomere SMILES: [2H]C([2H])(CC)C(C(=O)O)C([2H])([2H])CC
• PubChem CID: 76973098
• Molekulargewicht: 148.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Klasse Fatty Acyls
      • Subclass Fatty acids and conjugates
        • Ebene5 Branched fatty acids
          • Ebene6 Methyl-branched fatty acids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 148.240 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 148.14 Da
• Monoisotopic Mass: 148.14 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 93.400
• Isotope Atom Count: 4
• 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

Häufig gestellte Fragen

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 87745-17-3, the molecular formula is C8H12D4O2, and the molecular weight is 148.24 g/mol. InChIKey NIJJYAXOARWZEE-NZLXMSDQSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.