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

CAS: 4454-18-6 Cat. No.: D589151 Molecular Weight: 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

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

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: 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)
• Isomeric SMILES: CC(CCC(C)C(=O)O)C(=O)O
• NSC Number: NSC Number': ['89725; 5947
• Molecular Weight: 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
    • Class Fatty Acyls
      • Subclass Fatty acids and conjugates

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

Chemical and Physical Properties

• Molecular Weight: 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