General description：
The solute-solvent nuclear overhauser effects (NOEs) of 1,3-di-tert-butylbenzene was studied in solvents composed of tetramethylsilane, perfluoro-tert-butyl alcohol and carbon tetrachloride.
Application：
1,3-Di-tert-butylbenzene is used as a pharmaceutical intermediate.
| Pubchem Sid | 504757094 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504757094 |
| Sonrisas canónicas | CC(C)(C)C1=CC(=CC=C1)C(C)(C)C |
| IUPAC Name | 1,3-ditert-butylbenzene |
| InChIKey | ILNDSSCEZZFNGE-UHFFFAOYSA-N |
| INCHI | 1S/C14H22/c1-13(2,3)11-8-7-9-12(10-11)14(4,5)6/h7-10H,1-6H3 |
| Isómeros SMILES | CC(C)(C)C1=CC(=CC=C1)C(C)(C)C |
| WGK Alemania | 3 |
| Peso molecular | 190.33 |
| Beilstein | 5(3)1065 |
| Reaxy-Rn | 1931187 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1931187&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 |
| Clase | Benzene and substituted derivatives |
| Subclass | Phenylpropanes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpropanes |
| Alternative Parents | Aromatic hydrocarbons Unsaturated hydrocarbons |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenylpropane - Aromatic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon - Aromatic homomonocyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. |
| External Descriptors | Not available |
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Fecha | Articulo |
|---|---|---|---|
 F2207218 | Certificate of Analysis | Jan 22, 2026 | D155033 |
| F2207245 | Certificate of Analysis | Jan 22, 2026 | D155033 |
| F2207246 | Certificate of Analysis | Jan 22, 2026 | D155033 |
| B1912161 | Certificate of Analysis | Dec 07, 2022 | D155033 |
| B1912159 | Certificate of Analysis | Dec 07, 2022 | D155033 |
| B1912158 | Certificate of Analysis | Dec 07, 2022 | D155033 |
| F2328189 | Certificate of Analysis | Mar 07, 2022 | D155033 |
| F2328202 | Certificate of Analysis | Mar 07, 2022 | D155033 |
| Solubilidad | Insoluble in water. |
|---|---|
| Índice de refracción | 1.49 |
| Punto de inflamación (°F) | 183.2 °F |
| Punto de inflamación (°C) | 84°C(lit.) |
| Punto de ebullición (°C) | 107 °C/18 mmHg |
| Punto de fusión (°C) | 11 °C |
| Peso molecular | 190.320 g/mol |
| XLogP3 | 5.800 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 2 |
| Exact Mass | 190.172 Da |
| Monoisotopic Mass | 190.172 Da |
| Topological Polar Surface Area | 0.000 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 157.000 |
| 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 |
| 1. Jinjia Liu, Min Chen, Weihua Ma, Lifang Zheng, Bing Zhang, Huiting Zhao, Yusuo Jiang. (2023) Composition of Strawberry Flower Volatiles and Their Effects on Behavior of Strawberry Pollinators, Bombus terrestris and Apis mellifera. Agronomy-Basel, 13 (2): (339). [PMID:] [10.3390/agronomy13020339] |
