≥96% 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.
| Pubchem Sid | 504753621 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504753621 |
| Canonical Smiles | CCCCCCCC(=O)OC1=CC=C(C=C1)C |
| IUPAC Name | (4-methylphenyl) octanoate |
| InChIKey | ALRYNTSLFYRKGF-UHFFFAOYSA-N |
| INCHI | 1S/C15H22O2/c1-3-4-5-6-7-8-15(16)17-14-11-9-13(2)10-12-14/h9-12H,3-8H2,1-2H3 |
| Isomeric SMILES | CCCCCCCC(=O)OC1=CC=C(C=C1)C |
| RTECS | RH0787500 |
| PubChem CID | 43046 |
| Molecular Weight | 234.34 |
| Reaxy-Rn | 3270557 |
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 |
| Class | Phenol esters |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenol esters |
| Alternative Parents | Phenoxy compounds Toluenes Fatty acid esters Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenol ester - Phenoxy compound - Toluene - Fatty acid ester - Fatty acyl - Monocyclic benzene moiety - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. |
| External Descriptors | Not available |
| Flash Point(°F) | 168°C(lit.) |
|---|---|
| Flash Point(°C) | 168°C(lit.) |
| Boil Point(°C) | 175°C/12mmHg(lit.) |
| Molecular Weight | 234.330 g/mol |
| XLogP3 | 5.000 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 8 |
| Exact Mass | 234.162 Da |
| Monoisotopic Mass | 234.162 Da |
| Topological Polar Surface Area | 26.300 Ų |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Complexity | 205.000 |
| 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 |
H2124493