α-Methyl-γ-butyrolactone - ≥98%(GC) , CAS No.1679-47-6

CAS: 1679-47-6 Cat. No.: A151225 Molecular Weight: 100.12 Beilstein Registry Number: 80418 EC Number: 216-846-0

GRADE & PURITY ≥98%(GC)

Synonyms

4-Hydroxy-2-methylbutyric acid lactone | .alpha.-Methylbutyrolactone | 2(3H)-Furanone, dihydromethyl- | 2-Methyl-laquo gammaRaquo -butyrolactone | 4,5-Dihydro-3-methyl-2(3H)-furanone | 140H0G0P5W | CHEBI:36806 | NSC 102837 | Pavinetant [USAN] | 5-(4,6-Dim

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

α-Methyl-γ-butyrolactone undergoes benzylation to give racemic α-benzyl-α-methyl-γ-butyrolactone.

α-Methyl-γ-butyrolactone was used as model compound in Bracketing experiments to investigate the thermodynamically favored site of reaction of pilocarpine

Specifications

Synonyms

4-Hydroxy-2-methylbutyric acid lactone | .alpha.-Methylbutyrolactone | 2(3H)-Furanone, dihydromethyl- | 2-Methyl-laquo gammaRaquo -butyrolactone | 4, 5-Dihydro-3-methyl-2(3H)-furanone | 140H0G0P5W | CHEBI:36806 | NSC 102837 | Pavinetant [USAN] | 5-(4, 6-Dim

Specifications & Purity

≥98%(GC)

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488187117
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187117
• Canonical Smiles: CC1CCOC1=O
• IUPAC Name: 3-methyloxolan-2-one
• InChIKey: QGLBZNZGBLRJGS-UHFFFAOYSA-N
• INCHI: 1S/C5H8O2/c1-4-2-3-7-5(4)6/h4H,2-3H2,1H3
• Isomeric SMILES: CC1CCOC1=O
• WGK Germany: 3
• Molecular Weight: 100.12
• Beilstein: 80418
• Reaxy-Rn: 80418
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=80418&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: Tetrahydrofurans Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Gamma butyrolactone - Tetrahydrofuran - 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: Not available

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

Associated Targets(Human)

PON1 Tbio Serum paraoxonase/arylesterase 1 (96 Activities)

Discover Target: PON1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Mus musculus (284745 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.432
• Flash Point(°C): 72 °C
• Boil Point(°C): 78-81 °C/10 mmHg
• Molecular Weight: 100.120 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 100.052 Da
• Monoisotopic Mass: 100.052 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 88.100
• 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