β-Hydroxyisovaleric Acid - 10mM in DMSO , CAS No.625-08-1

CAS: 625-08-1 Cat. No.: H425165 분자식: C₅H₁₀O₃ 분자량: 118.13 Beilstein Registry Number: 1743950 EC 번호: 626-699-8

GRADE & PURITY 10mM in DMSO

Synonyms

beta-Hydroxyisovaleric acid|625-08-1|3-Hydroxy-3-methylbutanoic acid|3-Hydroxyisovaleric acid|3-Hydroxy-3-methylbutyric acid|Butanoic acid, 3-hydroxy-3-methyl-|Hmb-d6|3-hydroxy-3-methyl-butanoic acid|3-OH-isovaleric acid|beta-Hydroxy-beta-methylbutyrate|3

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

개요

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

동의어

beta-Hydroxyisovaleric acid | 625-08-1 | 3-Hydroxy-3-methylbutanoic acid | 3-Hydroxyisovaleric acid | 3-Hydroxy-3-methylbutyric acid | Butanoic acid, 3-hydroxy-3-methyl- | Hmb-d6 | 3-hydroxy-3-methyl-butanoic acid | 3-OH-isovaleric acid | beta-Hydroxy-beta-methylbutyrate | 3

사양 및 순도

10mM in DMSO

보관 조건

Store at -80°C

배송

Dry ice packs + Cold packs

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이름과 식별자

• Pubchem Sid: 528768870
• 정식 스마일: 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)
• 이성체 SMILES: CC(C)(CC(=O)O)O
• WGK 독일: 3
• 분자량: 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
    • 분류 Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: 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
• 설명: 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

관련 대상(비인간)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

작용 메커니즘

화학 및 물리적 특성

• 감도: Moisture sensitive.
• 굴절률: 1.44
• 발화점(°F): 235.4 °F
• 발화점(°C): 113 °C
• 끓는점(°C): 88 °C
• 녹는점(°C): −80 °C
• 분자량: 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

참고 문헌

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]