2,5-Dimethylhexanedioic acid - ≥97% , CAS No.4454-18-6

CAS: 4454-18-6 Cat. No.: D589151 Formule: C₈H₁₄O₄ Poids moléculaire: 174.19

GRADE & PURITY ≥97%

Synonyms

NSC5947 | NSC-5947 | 2,5-Dimethyl-adipinsaure | DTXSID10963238 | BS-51789 | NSC 5947 | SCHEMBL5139179 | 2,5-Dimethylhexanedioic acid | NSC 89725 | NSC89725 | NSC-89725 | Hexanedioic acid, 2,5-dimethyl- | AKOS006273474 | 2,5-dimethyladipic acid | D97572

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonymes

NSC5947 | NSC-5947 | 2,5-Dimethyl-adipinsaure | DTXSID10963238 | BS-51789 | NSC 5947 | SCHEMBL5139179 | 2,5-Dimethylhexanedioic acid | NSC 89725 | NSC89725 | NSC-89725 | Hexanedioic acid, 2,5-dimethyl- | AKOS006273474 | 2,5-dimethyladipic acid | D97572

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Store at 2-8°C,Desiccated

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥97%

Noms et identifiants

• Sourires canoniques: CC(CCC(C)C(=O)O)C(=O)O
• IUPAC Name: 2,5-dimethylhexanedioic acid
• InChIKey: DWOXXMGPEQVGNI-UHFFFAOYSA-N
• INCHI: 1S/C8H14O4/c1-5(7(9)10)3-4-6(2)8(11)12/h5-6H,3-4H2,1-2H3,(H,9,10)(H,11,12)
• Isomères SMILES: CC(CCC(C)C(=O)O)C(=O)O
• Numéro NSC: NSC Number': ['89725; 5947
• Poids moléculaire: 174.19
• Reaxy-Rn: 1724863
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1724863&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Medium-chain fatty acids
• Alternative Parents: Methyl-branched fatty acids Dicarboxylic 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 - Dicarboxylic 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 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

Propriétés chimiques et physiques

• Poids moléculaire: 174.190 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 174.089 Da
• Monoisotopic Mass: 174.089 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 156.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1