2-Acetyl-γ-butyrolactone(ABL) - ≥98% , CAS No.517-23-7

CAS: 517-23-7 Cat. No.: A108065 Molecular Weight: 128.13 Beilstein Registry Number: 112676 EC Number: 208-235-2

GRADE & PURITY ≥98%

Synonyms

3-acetyldihydrofuran-2(3H)-one | α-Acetyl-γ-butyrolactone

Storage

Room temperature,Cool

Shipped In

Normal

Specifications

Synonyms

3-acetyldihydrofuran-2(3H)-one | α-Acetyl-γ-butyrolactone

Specifications & Purity

≥98%

Storage

Room temperature, Cool

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488181150
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181150
• Canonical Smiles: CC(=O)C1CCOC1=O
• IUPAC Name: 3-acetyloxolan-2-one
• InChIKey: OMQHDIHZSDEIFH-UHFFFAOYSA-N
• INCHI: 1S/C6H8O3/c1-4(7)5-2-3-9-6(5)8/h5H,2-3H2,1H3
• Isomeric SMILES: CC(=O)C1CCOC1=O
• WGK Germany: 1
• Molecular Weight: 128.13
• Beilstein: 112676
• Reaxy-Rn: 112676
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=112676&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Lactones
      • Subclass Gamma butyrolactones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Lactones
• Subclass: Gamma butyrolactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Gamma butyrolactones
• Alternative Parents: 1,3-dicarbonyl compounds Tetrahydrofurans Ketones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: 1,3-dicarbonyl compound - Gamma butyrolactone - Tetrahydrofuran - Ketone - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as gamma butyrolactones. These are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.
• External Descriptors: Lactones

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water.
• Refractive Index: 1.459
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): 107-108°C
• Molecular Weight: 128.130 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 128.047 Da
• Monoisotopic Mass: 128.047 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 150.000
• 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

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