3-Hydroxy-3-methyl-2-butanone - ≥95%(GC) , CAS No.115-22-0

CAS: 115-22-0 Cat. No.: H138057 Peso molecular: 102.13 Beilstein Registry Number: 1616385 Número EC: 204-073-1

GRADE & PURITY ≥95%(GC)

Synonyms

2-Butanone, 3-hydroxy-3-methyl- | NSC 5576 | 3-Hydroxy-3-methyl-2-butanone, 95% anhydrous basis | EINECS 204-073-1 | 3-HYDROXY-3-METHYL-2-BUTANONE | A855380 | InChI=1/C5H10O2/c1-4(6)5(2,3)7/h7H,1-3H | AKOS009157070 | 3-methyl-3-hydroxy-2-butanone | LMFA12

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Descripción general

application：

3-Hydroxy-3-methyl-2-butanone used to produce 2,5-dihydroxy-2-methyl-heptan-3-one, laboratory chemicals.

Specifications

Sinónimos

2-Butanone, 3-hydroxy-3-methyl- | NSC 5576 | 3-Hydroxy-3-methyl-2-butanone, 95% anhydrous basis | EINECS 204-073-1 | 3-HYDROXY-3-METHYL-2-BUTANONE | A855380 | InChI=1/C5H10O2/c1-4(6)5(2, 3)7/h7H, 1-3H | AKOS009157070 | 3-methyl-3-hydroxy-2-butanone | LMFA12

Especificaciones y pureza

≥95%(GC)

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Argon charged

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥95%(GC)

Nombres e identificadores

• Pubchem Sid: 504751638
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751638
• Sonrisas canónicas: CC(=O)C(C)(C)O
• IUPAC Name: 3-hydroxy-3-methylbutan-2-one
• InChIKey: BNDRWEVUODOUDW-UHFFFAOYSA-N
• INCHI: 1S/C5H10O2/c1-4(6)5(2,3)7/h7H,1-3H3
• Isómeros SMILES: CC(=O)C(C)(C)O
• WGK Alemania: 3
• Peso molecular: 102.13
• Beilstein: 1616385
• Reaxy-Rn: 1616385
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1616385&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Acyloins
• Alternative Parents: Tertiary alcohols Alpha-hydroxy ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Acyloin - Tertiary alcohol - Alpha-hydroxy ketone - Ketone - Organic oxide - Hydrocarbon derivative - Alcohol - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as acyloins. These are organic compounds containing an alpha hydroxy ketone. Acyloins are formally derived from reductive coupling of carboxylic acyl groups.
• External Descriptors: a small molecule

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

Propiedades químicas y físicas

• Solubilidad: Soluble in chloroform.
• Sensibilidad: Heat & Air sensitive.
• Índice de refracción: 1.415
• Punto de inflamación (°F): 107.6 °F
• Punto de inflamación (°C): 42 °C
• Punto de ebullición (°C): 138 °C
• Punto de fusión (°C): 140-141℃
• Peso molecular: 102.130 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 102.068 Da
• Monoisotopic Mass: 102.068 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 84.100
• 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

Referencias

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2. Ya-Li Meng, Zhen-Hui Xin, Yu-Jie Jia, Yan-Fei Kang, Li-Ping Ge, Cun-Hui Zhang, Ming-Yan Dai.  (2018)  A near-infrared fluorescent probe for direct and selective detection of cysteine over homocysteine and glutathione.  SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,      [PMID:29800893] [10.1016/j.saa.2018.05.060]

3. Duozhen Chai, Chongli Wang, Jinzhen Liu, Dongfeng Cao, Kaixuan Guo, Yuankun Wang, Ye Yuan, Francis Verpoort.  (2025)  CuCl/Ionic Liquid Catalyzed Cascade Transformation of CO2 and Alkyne-1,2-Diols: Synthesis of Keto-Functionalized Cyclic Carbonates.  Catalysts,  15  (3): (279).  [PMID:] [10.3390/catal15030279]

4. Zhenzhen Cai, Zhiheng Huo, Gaosheng Li, Xu Cheng, Fang Xiao, Yuwan Du, Baiyi Zu, Xincun Dou.  (2025)  Precise Electron-Withdrawing Strength Regulation of π-Conjugate Bridge-Boosted Specific Detection toward α-Methyltryptamine.  ANALYTICAL CHEMISTRY,      [PMID:39846813] [10.1021/acs.analchem.4c05950]

5. Yueyuan Zhang, Xiaolong Chen, Zhuye Shang, Zhiqiang Zhang, Run Zhang, Qingtao Meng.  (2025)  Rapid and on-site detection of copper ions in food and herbal samples via smartphone-assisted fluorescent-probe-based portable test kit.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2025.115369]

6. Mubalake Rehemaitijiang, Gaosheng Li, Rongchao Zhu, Baiyi Zu, Xincun Dou, Zhi Su, Zhenzhen Cai.  (2025)  Triple-Standard Hypochlorite Quantitative Array Enabled by Precise Stokes Shift Modulation in D-π-A Chemodosimeters.  ANALYTICAL CHEMISTRY,      [PMID:40278644] [10.1021/acs.analchem.5c00821]

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