α-Hydroxyisobutyric acid - ≥99% , CAS No.594-61-6

CAS: 594-61-6 Cat. No.: H474834 Formula: C₄H₈O₃ Peso molecolare: 104.1 Beilstein Registry Number: 1744739 Numero EC: 209-848-8

GRADE & PURITY ≥99%

Synonyms

Propanoic acid, 2-hydroxy-2-methyl- | 2-hydroxy-2-methylpropanoicacid | Q2735617 | l-2-methyllactate | NCGC00090926-01 | acide 2-hydroxy-2-methylpropanoique | a-hydroxyisobutyric acid | C21297 | MFCD00004459 | STR04462 | Acetonic acid | SCHEMBL29373 | 2-H

Storage

Room temperature

Panoramica

Description

α-Hydroxyisobutyric acid (HIBA) can be used as:A chelating agent to improve the separation of lanthanides and actinides by liquid chromatography.In the synthesis of room temperature–stabilized, pure, nanocrystalline β-NiMoO4.

Specifications

Sinonimi

Propanoic acid, 2-hydroxy-2-methyl- | 2-hydroxy-2-methylpropanoicacid | Q2735617 | l-2-methyllactate | NCGC00090926-01 | acide 2-hydroxy-2-methylpropanoique | a-hydroxyisobutyric acid | C21297 | MFCD00004459 | STR04462 | Acetonic acid | SCHEMBL29373 | 2-H

Specifiche e purezza

≥99%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥99%

Nomi e identificatori

Pubchem Sid

528768808

Sorrisi canonici

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

IUPAC Name

2-hydroxy-2-methylpropanoic acid

InChIKey

BWLBGMIXKSTLSX-UHFFFAOYSA-N

INCHI

1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)

Isomeri SMILES

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

WGK Germania

3

Peso molecolare

104.1

Beilstein

1744739

Reaxy-Rn

1744739

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1744739&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Hydroxy acids and derivatives
      • Subclass Alpha hydroxy acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Hydroxy acids and derivatives
• Subclass: Alpha hydroxy acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Alpha hydroxy acids and derivatives
• Alternative Parents: Tertiary alcohols Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-hydroxy acid - Tertiary alcohol - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as alpha hydroxy acids and derivatives. These are organic compounds containing a carboxylic acid substituted with a hydroxyl group on the adjacent carbon.
• External Descriptors: Hydroxy fatty acids

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

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TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

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Meccanismi d'azione

Proprietà chimiche e fisiche

• Punto di ebollizione (°C): 84 °C/1.5 mmHg
• Punto di fusione (°C): 76-80°C
• Peso molecolare: 104.100 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 104.047 Da
• Monoisotopic Mass: 104.047 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 84.900
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1