Kakuol - ≥98% , CAS No.18607-90-4

CAS: 18607-90-4 Cat. No.: K412660 Molecular Weight: 194.18

GRADE & PURITY ≥98%

Synonyms

AC-34390 | HY-N2446 | Kakuol | 1-(6-Hydroxy-1,3-benzodioxol-5-yl)-1-propanone # | FT-0775497 | 1-(6-HYDROXY-2H-1,3-BENZODIOXOL-5-YL)PROPAN-1-ONE | 1-Propanone,1-(6-hydroxy-1,3-benzodioxol-5-yl)- | MFCD24717047 | 1-(6-hydroxybenzo[d][1,3]dioxol-5-yl)propan

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

Kakuol Kakuol is a natural compound extracted from the rhizomes of Asarum sieboldii with antifungal activity.

Specifications

Synonyms

AC-34390 | HY-N2446 | Kakuol | 1-(6-Hydroxy-1, 3-benzodioxol-5-yl)-1-propanone # | FT-0775497 | 1-(6-HYDROXY-2H-1, 3-BENZODIOXOL-5-YL)PROPAN-1-ONE | 1-Propanone, 1-(6-hydroxy-1, 3-benzodioxol-5-yl)- | MFCD24717047 | 1-(6-hydroxybenzo[d][1, 3]dioxol-5-yl)propan

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Kakuol is a natural compound extracted from the rhizomes of Asarum sieboldii with antifungal activity.

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

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

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCC(=O)C1=CC2=C(C=C1O)OCO2
• IUPAC Name: 1-(6-hydroxy-1,3-benzodioxol-5-yl)propan-1-one
• InChIKey: SLLMHZXMVHNZOR-UHFFFAOYSA-N
• INCHI: 1S/C10H10O4/c1-2-7(11)6-3-9-10(4-8(6)12)14-5-13-9/h3-4,12H,2,5H2,1H3
• Isomeric SMILES: CCC(=O)C1=CC2=C(C=C1O)OCO2
• Molecular Weight: 194.18
• Reaxy-Rn: 1344132
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1344132&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodioxoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodioxoles
• Alternative Parents: Aryl alkyl ketones 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Oxacyclic compounds Acetals Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - Aryl alkyl ketone - Aryl ketone - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Vinylogous acid - Ketone - Oxacycle - Acetal - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
• External Descriptors: benzodioxoles

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

• Solubility: Solubility (25°C) In vitro Ethanol: mg/mL
• Sensitivity: Light sensitive
• Molecular Weight: 194.180 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 194.058 Da
• Monoisotopic Mass: 194.058 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 228.000
• 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