Determine the necessary mass, volume, or concentration for preparing a solution.
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Moligand™ Moligand™ 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 | CCCc1c(OCCCOc2ccc(cc2)OCC(=O)O)ccc(c1O)C(=O)C |
|---|---|
| IUPAC Name | 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy]acetic acid |
| InChIKey | HBBVCKCCQCQCTJ-UHFFFAOYSA-N |
| INCHI | 1S/C22H26O7/c1-3-5-19-20(11-10-18(15(2)23)22(19)26)28-13-4-12-27-16-6-8-17(9-7-16)29-14-21(24)25/h6-11,26H,3-5,12-14H2,1-2H3,(H,24,25) |
| Isomeric SMILES | CCCC1=C(C=CC(=C1O)C(=O)C)OCCCOC2=CC=C(C=C2)OCC(=O)O |
| PubChem CID | 6603901 |
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 | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones - Aryl ketones - Phenylketones |
| Direct Parent | Alkyl-phenylketones |
| Alternative Parents | Phenoxyacetic acid derivatives Phenylpropanes Acetophenones Phenoxy compounds Phenol ethers Benzoyl derivatives Aryl alkyl ketones Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids Vinylogous acids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Alkyl-phenylketone - Phenoxyacetate - Acetophenone - Phenylpropane - Phenoxy compound - Aryl alkyl ketone - Phenol ether - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Monocyclic benzene moiety - Benzenoid - Vinylogous acid - Carboxylic acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Ether - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. |
| External Descriptors | Not available |
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| Molecular Weight | 402.400 g/mol |
|---|---|
| XLogP3 | 4.700 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 12 |
| Exact Mass | 402.168 Da |
| Monoisotopic Mass | 402.168 Da |
| Topological Polar Surface Area | 102.000 Ų |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Complexity | 501.000 |
| 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 |
Our grade selection guide covers purity, stabilizer status, and application suitability for all variants in our catalog.
View Moligand™ grade guide →