≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C,Argon charged Ships Wet ice 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 | CCCCC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C#N |
|---|---|
| IUPAC Name | (4-cyanophenyl) 4-butylbenzoate |
| InChIKey | XQRFASOUJIKXRE-UHFFFAOYSA-N |
| INCHI | 1S/C18H17NO2/c1-2-3-4-14-5-9-16(10-6-14)18(20)21-17-11-7-15(13-19)8-12-17/h5-12H,2-4H2,1H3 |
| Isomeric SMILES | CCCCC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C#N |
| Alternate CAS | 38690-77-6 |
| Molecular Weight | 279.3 |
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 | Depsides and depsidones |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Depsides and depsidones |
| Alternative Parents | Phenol esters Benzoic acid esters Phenoxy compounds Benzoyl derivatives Benzonitriles Carboxylic acid esters Nitriles Monocarboxylic acids and derivatives Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Depside backbone - Benzoate ester - Phenol ester - Benzoic acid or derivatives - Phenoxy compound - Benzonitrile - Benzoyl - Monocyclic benzene moiety - Benzenoid - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). |
| External Descriptors | Not available |
| Sensitivity | Air sensitive |
|---|---|
| Melt Point(°C) | 68 °C |
| Molecular Weight | 279.300 g/mol |
| XLogP3 | 4.900 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 6 |
| Exact Mass | 279.126 Da |
| Monoisotopic Mass | 279.126 Da |
| Topological Polar Surface Area | 50.100 Ų |
| Heavy Atom Count | 21 |
| Formal Charge | 0 |
| Complexity | 368.000 |
| 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 |
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