3,4-(METHYLENEDIOXY)BUTYROPHENONE - ≥98% , CAS No.63740-97-6

CAS: 63740-97-6 Cat. No.: M189178 Peso molecular: 192.21 Número EC: 884-488-8

GRADE & PURITY ≥98%

Synonyms

3',4'-(Methylenedioxy)butyrophenone | 1-(1,3-benzodioxol-5-yl)butan-1-one | 1-Benzo[1,3]dioxol-5-yl-butan-1-one | A8768 | 1,3-Benzodioxole-5-butyroyl | 1-(benzo[d][1,3]dioxol-5-yl)butan-1-one | SCHEMBL3924051 | 1-(5-Benzodioxolyl)-1-butanone | 3,4-(Methyl

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

3', 4'-(Methylenedioxy)butyrophenone | 1-(1, 3-benzodioxol-5-yl)butan-1-one | 1-Benzo[1, 3]dioxol-5-yl-butan-1-one | A8768 | 1, 3-Benzodioxole-5-butyroyl | 1-(benzo[d][1, 3]dioxol-5-yl)butan-1-one | SCHEMBL3924051 | 1-(5-Benzodioxolyl)-1-butanone | 3, 4-(Methyl

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488197748
• Sonrisas canónicas: CCCC(=O)C1=CC2=C(C=C1)OCO2
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)butan-1-one
• InChIKey: VHOZZIUFGVJOEL-UHFFFAOYSA-N
• INCHI: 1S/C11H12O3/c1-2-3-9(12)8-4-5-10-11(6-8)14-7-13-10/h4-6H,2-3,7H2,1H3
• Isómeros SMILES: CCCC(=O)C1=CC2=C(C=C1)OCO2
• Peso molecular: 192.21
• Reaxy-Rn: 168758
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=168758&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Butyrophenones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Butyrophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Butyrophenones
• Alternative Parents: Benzodioxoles Aryl alkyl ketones Oxacyclic compounds Acetals Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Butyrophenone - Benzodioxole - Aryl alkyl ketone - Aryl ketone - Ketone - Oxacycle - Organoheterocyclic compound - Acetal - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aldehyde - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as butyrophenones. These are compounds containing 1-phenylbutan-1-one moiety.
• 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

Propiedades químicas y físicas

• Punto de fusión (°C): 47-49℃
• Peso molecular: 192.210 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 192.079 Da
• Monoisotopic Mass: 192.079 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 215.000
• 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