≥98% 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.
| Sonrisas canónicas | CCCCC(=O)OC1=CC=CC=C1C(=O)O |
|---|---|
| IUPAC Name | 2-pentanoyloxybenzoic acid |
| InChIKey | WJHZBTMHUNVIKC-UHFFFAOYSA-N |
| INCHI | 1S/C12H14O4/c1-2-3-8-11(13)16-10-7-5-4-6-9(10)12(14)15/h4-7H,2-3,8H2,1H3,(H,14,15) |
| Isómeros SMILES | CCCCC(=O)OC1=CC=CC=C1C(=O)O |
| WGK Alemania | 3 |
| PubChem CID | 135269 |
| Peso molecular | 222.24 |
| Beilstein | 3292055 |
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 | Benzenoids |
| Clase | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Hydroxybenzoic acid derivatives - Salicylic acid and derivatives - Acylsalicylic acids and derivatives |
| Direct Parent | Acylsalicylic acids |
| Alternative Parents | Phenol esters Benzoic acids Phenoxy compounds Benzoyl derivatives Fatty acid esters Dicarboxylic acids and derivatives Carboxylic acid esters Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Acylsalicylic acid - Phenol ester - Benzoic acid - Phenoxy compound - Benzoyl - Fatty acid ester - Fatty acyl - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as acylsalicylic acids. These are o-acylated derivatives of salicylic acid. |
| External Descriptors | salicylates - benzoic acids - valerate ester |
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| Índice de refracción | n20D1.53 (Predicted) |
|---|---|
| Punto de ebullición (°C) | ~357.6° C at 760 mmHg (Predicted) |
| Punto de fusión (°C) | 86-87° C (lit.) |
| Peso molecular | 222.240 g/mol |
| XLogP3 | 2.600 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 6 |
| Exact Mass | 222.089 Da |
| Monoisotopic Mass | 222.089 Da |
| Topological Polar Surface Area | 63.600 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 249.000 |
| 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 |
