2-Hydroxy-2-Methylbutyric Acid - Moligand™,10mM in DMSO , CAS No.3739-30-8

CAS: 3739-30-8 Cat. No.: H423684 Molecular Weight: 118.13 Beilstein Registry Number: 3(2)228 EC Number: 223-120-7

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

A823623 | 1,3,5-Tri(2-furyl)-2,4-diazapenta-1,4-diene | Butanoic acid, 2-hydroxy-2-methyl- | Temik sulfone | 2-Hydroxy-2-methylbutanoic acid | 2-hydroxy-3,5-dinitro-N'-((5-nitrofuran-2-yl)methylene)benzohydrazide | PD099657 | AKOS009158750 | AS-60048 | DT

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

2-Hydroxy-2-methylbutyric acid can be used as:A complexing agent in a new electrolytic system, applicable in the isotachophoretic lanthanide separation.An aldehyde surrogate to prepare pyrrolo[1,2-a]quinoxaline derivatives by reacting with 2-(1H-pyrrol-1-yl)aniline.A starting material to synthesize Cr(V) reagent named sodium bis(2-hydroxy-2-methylbutyrato)oxochromate(V) (Aldrich cat. no. ALD00006) applicable in the total synthesis of (−)-taxuyunnanine D.

Specifications

Synonyms

A823623 | 1, 3, 5-Tri(2-furyl)-2, 4-diazapenta-1, 4-diene | Butanoic acid, 2-hydroxy-2-methyl- | Temik sulfone | 2-Hydroxy-2-methylbutanoic acid | 2-hydroxy-3, 5-dinitro-N'-((5-nitrofuran-2-yl)methylene)benzohydrazide | PD099657 | AKOS009158750 | AS-60048 | DT

Specifications & Purity

Moligand™, 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Names and Identifiers

• Canonical Smiles: CCC(C)(C(=O)O)O
• IUPAC Name: 2-hydroxy-2-methylbutanoic acid
• InChIKey: MBIQENSCDNJOIY-UHFFFAOYSA-N
• INCHI: 1S/C5H10O3/c1-3-5(2,8)4(6)7/h8H,3H2,1-2H3,(H,6,7)
• Isomeric SMILES: CCC(C)(C(=O)O)O
• WGK Germany: 3
• Molecular Weight: 118.13
• Beilstein: 3(2)228
• Reaxy-Rn: 1721186
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1721186&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxy fatty acids
• Alternative Parents: Methyl-branched fatty acids Alpha hydroxy acids and derivatives Tertiary alcohols Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Branched fatty acid - Hydroxy fatty acid - Methyl-branched fatty acid - Alpha-hydroxy acid - Hydroxy acid - Tertiary alcohol - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Carbonyl group - Alcohol - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - 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

Chemical and Physical Properties

• Flash Point(°F): 111.8°C
• Flash Point(°C): 111.8°C
• Boil Point(°C): 109°C
• Melt Point(°C): 69.0-74.0°C
• Molecular Weight: 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: 99.800
• 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

References

1. Jiao Liu, Danye Niu, Yu Tang, Ruoheng Zheng, Yinyin Qin, Xiuqin Cheng, Shubo Pan, Jinfei Yuan, Xiaohua Shi, Jiao Yang.  (2025)  Beta-hydroxy-beta-methylbutyrate (HMB) ameliorates DSS-induced colitis by inhibiting ERK/NF-κB activation in macrophages.  PHYTOMEDICINE,      [PMID:39978274] [10.1016/j.phymed.2025.156492]