for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Methyl kakuol shows agonistic activity against TRPA1 with an EC 50 of 0.27 µM
In Vivo
The maximum concentration (C max ) of Methyl kakuol at a dose of 2 g/kg (containing 1156 µg/kg, 294 µg/kg, 452 µg/kg, 852 µg/kg asarinin, sesamin, methyl kakuol, and amide A, respectively) is 98.2 ng/mL . MCE has not independently confirmed the accuracy of these methods. They are for reference only.
IC50& Target:TRPA1
| Canonical Smiles | CCC(=O)C1=CC2=C(C=C1OC)OCO2 |
|---|---|
| IUPAC Name | 1-(6-methoxy-1,3-benzodioxol-5-yl)propan-1-one |
| InChIKey | XPHIRVUYIBXETG-UHFFFAOYSA-N |
| INCHI | 1S/C11H12O4/c1-3-8(12)7-4-10-11(15-6-14-10)5-9(7)13-2/h4-5H,3,6H2,1-2H3 |
| Isomeric SMILES | CCC(=O)C1=CC2=C(C=C1OC)OCO2 |
| Alternate CAS | 70342-29-9 |
| PubChem CID | 13672435 |
| Molecular Weight | 208.21 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzodioxoles |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzodioxoles |
| Alternative Parents | Aryl alkyl ketones Anisoles Alkyl aryl ethers Oxacyclic compounds Acetals Organic oxides Hydrocarbon derivatives Aldehydes |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzodioxole - Anisole - Aryl alkyl ketone - Aryl ketone - Alkyl aryl ether - Benzenoid - Ketone - Acetal - Oxacycle - Ether - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aldehyde - 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 | Not available |
| Molecular Weight | 208.210 g/mol |
|---|---|
| XLogP3 | 1.900 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Exact Mass | 208.074 Da |
| Monoisotopic Mass | 208.074 Da |
| Topological Polar Surface Area | 44.800 Ų |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Complexity | 241.000 |
| 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 |
