Methyl 3-hydroxy-4-methylpentanoate , CAS No.65596-31-8

CAS: 65596-31-8 Cat. No.: M1023238 Summenformel: C₇H₁₄O₃ Molekulargewicht: 146.18 PubChem CID: 537733

Storage

Room temperature

Specifications

Storage

Room temperature

Namen und Kennungen

Kanonisches Lächeln

CC(C)C(CC(=O)OC)O

IUPAC Name

methyl 3-hydroxy-4-methylpentanoate

InChIKey

HIUDWDUEXPJHRR-UHFFFAOYSA-N

INCHI

1S/C7H14O3/c1-5(2)6(8)4-7(9)10-3/h5-6,8H,4H2,1-3H3

Isomere SMILES

CC(C)C(CC(=O)OC)O

PubChem CID

537733

Molekulargewicht

146.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Hydroxy acids and derivatives
      • Subclass Beta hydroxy acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: Hydroxy acids and derivatives
• Subclass: Beta hydroxy acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Beta hydroxy acids and derivatives
• Alternative Parents: Fatty acid methyl esters Methyl esters Secondary alcohols Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Beta-hydroxy acid - Fatty acid ester - Fatty acid methyl ester - Fatty acyl - Methyl ester - Carboxylic acid ester - Secondary alcohol - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Alcohol - Carbonyl group - Organic oxygen compound - Organooxygen compound - Aliphatic acyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as beta hydroxy acids and derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.
• 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: 146.180 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 146.094 Da
• Monoisotopic Mass: 146.094 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 109.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1