4-Hydroxy-2-butanone - ≥95% , CAS No.590-90-9

CAS: 590-90-9 Cat. No.: H106330 Molecular Weight: 88.11 Beilstein Registry Number: 1421 EC Number: 209-693-6

GRADE & PURITY ≥95%

Synonyms

3-Oxobutanol | CHEBI:41268 | 1d7j | FT-0618625 | 1-hydroxy-3-butanone | 4-oxidanylbutan-2-one | EN300-84982 | H0584 | 2-Butanone, 4-hydroxy- | AI3-11747 | EC 209-693-6 | 4-Hydroxy-2-butanone | CH3C(O)CH2CH2OH | FT-0625744 | SY002849 | 3-Ketobutan-1-ol | 3

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

It is an important pharmaceutical intermediate. Gas phase reaction of the OH radicals with 4-hydroxy-2-butanone has been investigated by absolute rate method.
4-Hydroxy-2-butanone has been used in the synthesis of: 3-buten-2-one via dehydration over anatase-TiO2 catalyst; 4-methyl-5-hydroxymethylthiazole; (±)-lineatin; mevalonic acid lactone; verrucarin; β-hydroxylactones

Specifications

Synonyms

3-Oxobutanol | CHEBI:41268 | 1d7j | FT-0618625 | 1-hydroxy-3-butanone | 4-oxidanylbutan-2-one | EN300-84982 | H0584 | 2-Butanone, 4-hydroxy- | AI3-11747 | EC 209-693-6 | 4-Hydroxy-2-butanone | CH3C(O)CH2CH2OH | FT-0625744 | SY002849 | 3-Ketobutan-1-ol | 3

Specifications & Purity

≥95%

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%

Names and Identifiers

• Pubchem Sid: 488187471
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187471
• Canonical Smiles: CC(=O)CCO
• IUPAC Name: 4-hydroxybutan-2-one
• InChIKey: LVSQXDHWDCMMRJ-UHFFFAOYSA-N
• INCHI: 1S/C4H8O2/c1-4(6)2-3-5/h5H,2-3H2,1H3
• Isomeric SMILES: CC(=O)CCO
• WGK Germany: 3
• UN Number: 1993
• Molecular Weight: 88.11
• Beilstein: 1421
• Reaxy-Rn: 1737666
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1737666&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Beta-hydroxy ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones
• Direct Parent: Beta-hydroxy ketones
• Alternative Parents: Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Beta-hydroxy ketone - Organic oxide - Hydrocarbon derivative - Primary alcohol - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as beta-hydroxy ketones. These are ketones containing a hydroxyl group attached to the beta-carbon atom, relative to the C=O group.
• External Descriptors: methyl ketone - beta-hydroxy ketone

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: Miscible with water, alcohol, ethanol and ether.
• Sensitivity: Air sensitive
• Refractive Index: 1.43
• Flash Point(°F): 192℉
• Flash Point(°C): 89°C
• Boil Point(°C): 73-76°C
• Molecular Weight: 88.110 g/mol
• XLogP3: -0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 88.0524 Da
• Monoisotopic Mass: 88.0524 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 49.500
• 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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