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

CAS: 1679-47-6 Cat. No.: A151225 Peso molecular: 100.12 Beilstein Registry Number: 80418 Número EC: 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

Conservar a 2-8°C

Shipped In

Hielo húmedo

Descripción general

la α-metil-γ-butirolactona se somete a bencilación para dar α-bencil-α-metil-γ-butirolactona racémica.

la α-metil-γ-butirolactona se utilizó como compuesto modelo en experimentos de Bracketing para investigar el lugar de reacción de la pilocarpina favorecido termodinámicamente

Specifications

Sinónimos

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

Especificaciones y pureza

≥98%(GC)

Condiciones de almacenamiento de almacenamiento

Conservar a 2-8°C

Enviado en

Hielo húmedo

Pureza

≥98%(GC)

Nombres e identificadores

• Pubchem Sid: 488187117
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187117
• Sonrisas canónicas: 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
• Isómeros SMILES: CC1CCOC1=O
• WGK Alemania: 3
• Peso molecular: 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
    • Clase Lactones
      • Subclass Gamma butyrolactones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

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

Objetivos asociados (no humanos)

Mus musculus (284745 Activities)

Explore this target

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

Mecanismos de acción

Propiedades químicas y físicas

• Índice de refracción: 1.432
• Punto de inflamación (°C): 72 °C
• Punto de ebullición (°C): 78-81 °C/10 mmHg
• Peso molecular: 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