| Pubchem Sid | 488181785 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/488181785 |
| Canonical Smiles | CCCCOS(=O)(=O)C1=CC=C(C=C1)C |
| IUPAC Name | butyl 4-methylbenzenesulfonate |
| InChIKey | QYJXDIUNDMRLAO-UHFFFAOYSA-N |
| INCHI | 1S/C11H16O3S/c1-3-4-9-14-15(12,13)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3 |
| Isomeric SMILES | CCCCOS(=O)(=O)C1=CC=C(C=C1)C |
| RTECS | XT6400000 |
| Molecular Weight | 228.31 |
| Beilstein | 11(3)189 |
| Reaxy-Rn | 1428508 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1428508&ln= |
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 | Benzenesulfonic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzenesulfonate esters |
| Alternative Parents | p-Methylbenzenesulfonates Tosyl compounds Benzenesulfonyl compounds Arylsulfonic acids and derivatives Organosulfonic acid esters Sulfonyls Organooxygen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzenesulfonate ester - P-methylbenzenesulfonate - Tosyl compound - Arylsulfonic acid or derivatives - Benzenesulfonyl group - Toluene - Organosulfonic acid ester - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organic oxide - Organosulfur compound - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzenesulfonate esters. These are arenesulfonate esters that result from the formal condensation of the hydroxy group of an alcohol, enol, phenol or heteroarenol with benzenesulfonic 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 |
|---|---|---|---|
 E2218051 | Certificate of Analysis | Mar 10, 2026 | B152404 |
| E2218054 | Certificate of Analysis | Mar 10, 2026 | B152404 |
| E2218094 | Certificate of Analysis | Mar 10, 2026 | B152404 |
| E2218114 | Certificate of Analysis | Mar 10, 2026 | B152404 |
| K2125670 | Certificate of Analysis | Sep 09, 2025 | B152404 |
| G2109054 | Certificate of Analysis | Apr 08, 2025 | B152404 |
| C2119079 | Certificate of Analysis | Jan 09, 2025 | B152404 |
| L2413229 | Certificate of Analysis | Dec 20, 2024 | B152404 |
| G1908168 | Certificate of Analysis | May 06, 2023 | B152404 |
| E2330037 | Certificate of Analysis | Mar 14, 2022 | B152404 |
| E2330047 | Certificate of Analysis | Mar 14, 2022 | B152404 |
| L2413228 | Certificate of Analysis | Mar 14, 2022 | B152404 |
| Solubility | Chloroform (Slightly), DMSO (Sparingly) |
|---|---|
| Sensitivity | Moisture sensitive. |
| Refractive Index | 1.50 |
| Boil Point(°C) | 172°C/10mmHg |
| Molecular Weight | 228.310 g/mol |
| XLogP3 | 2.700 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 5 |
| Exact Mass | 228.082 Da |
| Monoisotopic Mass | 228.082 Da |
| Topological Polar Surface Area | 51.800 Ų |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Complexity | 258.000 |
| 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 |
