3-Hydroxy-4-methylhexanoic acid - ≥95% , CAS No.59866-91-0

CAS: 59866-91-0 Cat. No.: H953306 Molecular Weight: 146.180 EC Number: 962-539-6

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCC(C)C(CC(=O)O)O
• IUPAC Name: 3-hydroxy-4-methylhexanoic acid
• InChIKey: BFBQYHBRGKIUEG-UHFFFAOYSA-N
• INCHI: 1S/C7H14O3/c1-3-5(2)6(8)4-7(9)10/h5-6,8H,3-4H2,1-2H3,(H,9,10)
• Molecular Weight: 146.180

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Hydroxy acids and derivatives
      • Subclass Medium-chain hydroxy acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Hydroxy acids and derivatives
• Subclass: Medium-chain hydroxy acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Medium-chain hydroxy acids and derivatives
• Alternative Parents: Medium-chain fatty acids Methyl-branched fatty acids Hydroxy fatty acids Beta hydroxy acids and derivatives Secondary alcohols Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Medium-chain hydroxy acid - Medium-chain fatty acid - Beta-hydroxy acid - Branched fatty acid - Hydroxy fatty acid - Methyl-branched fatty acid - Fatty acyl - Fatty acid - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Alcohol - Carbonyl group - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.
• 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: 146.180 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 146.094 Da
• Monoisotopic Mass: 146.094 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 111.000
• 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