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

CAS: 115-22-0 Cat. No.: H138057 Molecular Weight: 102.13 Beilstein Registry Number: 1616385 EC Number: 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

Overview

application：

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

Specifications

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

Specifications & Purity

≥95%(GC)

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥95%(GC)

Names and Identifiers

• Pubchem Sid: 504751638
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751638
• Canonical Smiles: 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
• Isomeric SMILES: CC(=O)C(C)(C)O
• WGK Germany: 3
• Molecular Weight: 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
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Solubility: Soluble in chloroform.
• Sensitivity: Heat & Air sensitive.
• Refractive Index: 1.415
• Flash Point(°F): 107.6 °F
• Flash Point(°C): 42 °C
• Boil Point(°C): 138 °C
• Melt Point(°C): 140-141℃
• Molecular Weight: 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

References

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