≥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.
| Pubchem Sid | 504767541 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504767541 |
| Canonical Smiles | CC(C)(C)OC(=O)C1=CC=C(C=C1)C#C |
| IUPAC Name | tert-butyl 4-ethynylbenzoate |
| InChIKey | FWAUARVBLKIMRS-UHFFFAOYSA-N |
| INCHI | 1S/C13H14O2/c1-5-10-6-8-11(9-7-10)12(14)15-13(2,3)4/h1,6-9H,2-4H3 |
| Isomeric SMILES | CC(C)(C)OC(=O)C1=CC=C(C=C1)C#C |
| PubChem CID | 13965008 |
| Molecular Weight | 202.25 |
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 | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzoic acid esters |
| Alternative Parents | Benzoyl derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Acetylides Organooxygen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzoate ester - Benzoyl - Carboxylic acid ester - Acetylide - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. |
| External Descriptors | Not available |
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 L2209152 | Certificate of Analysis | Sep 24, 2025 | T189699 |
| L1804069 | Certificate of Analysis | Jul 15, 2024 | T189699 |
| L1804068 | Certificate of Analysis | Jul 15, 2024 | T189699 |
| F2417054 | Certificate of Analysis | Jun 25, 2024 | T189699 |
| Molecular Weight | 202.250 g/mol |
|---|---|
| XLogP3 | 3.000 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Exact Mass | 202.099 Da |
| Monoisotopic Mass | 202.099 Da |
| Topological Polar Surface Area | 26.300 Ų |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Complexity | 269.000 |
| 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 |
