β-Hydroxyisovaleric Acid - ≥96%(GC) , CAS No.625-08-1

CAS: 625-08-1 Cat. No.: B152666 Formule: C₅H₁₀O₃ Poids moléculaire: 118.13 Beilstein Registry Number: 1743950 Numéro CE: 626-699-8

GRADE & PURITY ≥96%(GC)

Synonyms

AKOS005254540 | B-hydroxyisovaleric acid | DTXSID20211535 | MFCD00059081 | beta-hydroxy-beta-methylbutyric acid | B-hydroxy-b-methylbutyric acid | 3-Hydroxy-3-methylbutyric acid | 3-hydroxy-3-methyl-Butyric acid | Beta-(Hydroxyisovaleric Acid) | B-hydroxy

Storage

Argon charged,Room temperature

Shipped In

Normal

Vue d’ensemble

Product Application：
It is widely used in the synthesis of the anthrax tetrasaccharide and its analogs as anthrax vaccine candidates. β-hydroxyisovaleric acid can also be used in the synthesis of β-lactones by intramolecular dehydration condensation using 2-methyl-6-nitrobenzoic anhydride (MNBA). β-Hydroxyisovaleric acid can be used as as a precursor for steroid alcohols.

Specifications

Synonymes

AKOS005254540 | B-hydroxyisovaleric acid | DTXSID20211535 | MFCD00059081 | beta-hydroxy-beta-methylbutyric acid | B-hydroxy-b-methylbutyric acid | 3-Hydroxy-3-methylbutyric acid | 3-hydroxy-3-methyl-Butyric acid | Beta-(Hydroxyisovaleric Acid) | B-hydroxy

Spécifications et pureté

≥96%(GC)

Conditions de stockage de stockage

Argon charged,Room temperature

Expédié en

Normal

Pureté

≥96%(GC)

Noms et identifiants

• Pubchem Sid: 504754371
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754371
• Sourires canoniques: CC(C)(CC(=O)O)O
• IUPAC Name: 3-hydroxy-3-methylbutanoic acid
• InChIKey: AXFYFNCPONWUHW-UHFFFAOYSA-N
• INCHI: 1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)
• Isomères SMILES: CC(C)(CC(=O)O)O
• WGK Allemagne: 3
• Poids moléculaire: 118.13
• Beilstein: 1743950
• Reaxy-Rn: 1743952
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1743952&ln=

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: Short-chain hydroxy acids and derivatives Methyl-branched fatty acids Tertiary alcohols Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Methyl-branched fatty acid - Short-chain hydroxy acid - Hydroxy fatty acid - Branched fatty 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
• Description: 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: 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

Cibles associées (non humaines)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Soluble in water and ethanol.
• Sensibilité: Moisture sensitive.
• Indice de réfraction: 1.44
• Point d'éclair (°F): 235.4 °F
• Point d'éclair (°C): 113 °C
• Point d'ébullition (°C): 88 °C
• Point de fusion (°C): −80 °C
• Poids moléculaire: 118.130 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 118.063 Da
• Monoisotopic Mass: 118.063 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 95.800
• 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

Références

1. Haifeng Zhang, Qiuhui Wang, Shangdong Wang, Ruiyao Zhou, Jianwu Cai, Xiao Hu.  (2025)  pH-sensitive Silk Fibroin Nanoparticles Encapsulating β-Hydroxyisovalerylshikonin for Targeted Pancreatic Cancer Therapy.  Current Drug Delivery,  22  (10): (1469-1480).  [PMID:39781716] [10.2174/0115672018342718241030070142]