1-(Benzo[d][1，3]dioxol-5-yl)pentan-1-one - ≥95% , CAS No.63740-98-7

CAS: 63740-98-7 Cat. No.: P726285 Molecular Weight: 206.24 PubChem CID: 11790381

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCCCC(=O)C1=CC2=C(C=C1)OCO2
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)pentan-1-one
• InChIKey: VSLRIRGQCOPULE-UHFFFAOYSA-N
• INCHI: 1S/C12H14O3/c1-2-3-4-10(13)9-5-6-11-12(7-9)15-8-14-11/h5-7H,2-4,8H2,1H3
• Isomeric SMILES: CCCCC(=O)C1=CC2=C(C=C1)OCO2
• Alternate CAS: 63740-98-7
• PubChem CID: 11790381
• Molecular Weight: 206.24

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 206.240 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 206.094 Da
• Monoisotopic Mass: 206.094 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 227.000
• 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