4-(1,3-Benzodioxol-5-yl)-4-oxobutanoic acid - ≥97% , CAS No.41764-07-2

CAS: 41764-07-2 Cat. No.: B1030000 Molecular Weight: 222.196 EC Number: 675-357-4 PubChem CID: 591178

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1OC2=C(O1)C=C(C=C2)C(=O)CCC(=O)O
• IUPAC Name: 4-(1,3-benzodioxol-5-yl)-4-oxobutanoic acid
• InChIKey: PAZRPPFUVZPPCS-UHFFFAOYSA-N
• INCHI: 1S/C11H10O5/c12-8(2-4-11(13)14)7-1-3-9-10(5-7)16-6-15-9/h1,3,5H,2,4,6H2,(H,13,14)
• Isomeric SMILES: C1OC2=C(O1)C=C(C=C2)C(=O)CCC(=O)O
• PubChem CID: 591178
• Molecular Weight: 222.196

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 Gamma-keto acids and derivatives Aryl alkyl ketones Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Acetals Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Butyrophenone - Benzodioxole - Gamma-keto acid - Aryl ketone - Aryl alkyl ketone - Keto acid - Ketone - Monocarboxylic acid or derivatives - Acetal - Oxacycle - Carboxylic acid - Carboxylic acid derivative - Organoheterocyclic compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - 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: 222.190 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 222.053 Da
• Monoisotopic Mass: 222.053 Da
• Topological Polar Surface Area: 72.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 288.000
• 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