≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships 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.
| Canonical Smiles | CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)O)OC |
|---|---|
| IUPAC Name | (E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid |
| InChIKey | KPDDZPBBEIESMK-BJMVGYQFSA-N |
| INCHI | 1S/C18H22O6/c1-10(6-8-14(19)20)5-7-12-16(22-3)11(2)13-9-24-18(21)15(13)17(12)23-4/h5H,6-9H2,1-4H3,(H,19,20)/b10-5+ |
| Molecular Weight | 334.400 |
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 | Isocoumarans |
| Subclass | Isobenzofuranones |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phthalides |
| Alternative Parents | Medium-chain fatty acids Anisoles Methyl-branched fatty acids Heterocyclic fatty acids Alkyl aryl ethers Unsaturated fatty acids Lactones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Phthalide - Anisole - Medium-chain fatty acid - Phenol ether - Alkyl aryl ether - Branched fatty acid - Heterocyclic fatty acid - Methyl-branched fatty acid - Fatty acyl - Fatty acid - Benzenoid - Unsaturated fatty acid - Carboxylic acid ester - Lactone - Oxacycle - Ether - Carboxylic acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxide - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as phthalides. These are compounds containing a 3-hydrocarbylidene-2-benzofuran-1(3H)-one moiety,. |
| External Descriptors | Not available |
| Molecular Weight | 334.400 g/mol |
|---|---|
| XLogP3 | 3.000 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 7 |
| Exact Mass | 334.142 Da |
| Monoisotopic Mass | 334.142 Da |
| Topological Polar Surface Area | 82.100 Ų |
| Heavy Atom Count | 24 |
| Formal Charge | 0 |
| Complexity | 500.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 1 |
| Covalently-Bonded Unit Count | 1 |
