≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Normal 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 | COC(=O)C1=CC=C(C=C1)C(C(=O)C2=CC=C(C=C2)C(=O)OC)O |
|---|---|
| IUPAC Name | methyl 4-[1-hydroxy-2-(4-methoxycarbonylphenyl)-2-oxoethyl]benzoate |
| InChIKey | XFRIKHRKYHJNTP-UHFFFAOYSA-N |
| INCHI | 1S/C18H16O6/c1-23-17(21)13-7-3-11(4-8-13)15(19)16(20)12-5-9-14(10-6-12)18(22)24-2/h3-10,15,19H,1-2H3 |
| Isomeric SMILES | COC(=O)C1=CC=C(C=C1)C(C(=O)C2=CC=C(C=C2)C(=O)OC)O |
| PubChem CID | 14121886 |
| Molecular Weight | 328.3 |
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 | Phenylpropanoids and polyketides |
| Class | Stilbenes |
| Subclass | Benzoins |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzoins |
| Alternative Parents | Alkyl-phenylketones Benzoic acid esters Benzoyl derivatives Aryl alkyl ketones Acyloins Methyl esters Alpha-hydroxy ketones Secondary alcohols Organic oxides Hydrocarbon derivatives Aromatic alcohols |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzoin - Alkyl-phenylketone - Benzoate ester - Benzoic acid or derivatives - Phenylketone - Benzoyl - Aryl ketone - Aryl alkyl ketone - Acyloin - Monocyclic benzene moiety - Benzenoid - Methyl ester - Alpha-hydroxy ketone - Secondary alcohol - Ketone - Carboxylic acid ester - Carboxylic acid derivative - Aromatic alcohol - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alcohol - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzoins. These are organic compounds containing a 1,2-hydroxy ketone attached to two phenyl groups. |
| External Descriptors | Not available |
| Molecular Weight | 328.300 g/mol |
|---|---|
| XLogP3 | 1.800 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 7 |
| Exact Mass | 328.095 Da |
| Monoisotopic Mass | 328.095 Da |
| Topological Polar Surface Area | 89.900 Ų |
| Heavy Atom Count | 24 |
| Formal Charge | 0 |
| Complexity | 458.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
