2-Hydroxypent-4-ynoic acid - ≥95% , CAS No.1013026-68-0

CAS: 1013026-68-0 Cat. No.: H1274992 Formula: C₅H₆O₃ Peso molecolare: 114.09 Numero EC: 899-587-1 PubChem CID: 20769069

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥95%

Nomi e identificatori

• Sorrisi canonici: C#CCC(C(=O)O)O
• IUPAC Name: 2-hydroxypent-4-ynoic acid
• InChIKey: ZSZOFTSMZOGZGN-UHFFFAOYSA-N
• INCHI: 1S/C5H6O3/c1-2-3-4(6)5(7)8/h1,4,6H,3H2,(H,7,8)
• Isomeri SMILES: C#CCC(C(=O)O)O
• PubChem CID: 20769069
• Peso molecolare: 114.09

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: Hydroxy fatty acids
• Alternative Parents: Unsaturated fatty acids Alpha hydroxy acids and derivatives Secondary alcohols Monocarboxylic acids and derivatives Carboxylic acids Acetylides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Hydroxy fatty acid - Alpha-hydroxy acid - Hydroxy acid - Unsaturated fatty acid - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Acetylide - Monocarboxylic acid or derivatives - Organic oxygen compound - Alcohol - Organic oxide - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Aliphatic acyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 114.100 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 114.032 Da
• Monoisotopic Mass: 114.032 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 130.000
• 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