HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
1-(1,1-Dimethylethyl)-4-methylbenzol
tbt · PTB · tbt[qr] · ptbt[qr] · p-tbt[qr] · ai3-26435[qr] · 4-tert.-Butylt · P-T-BUTYLTOLUENE
Identifikatoren & physikalische Daten
| CAS No. | 98-51-1 |
|---|---|
| Summenformel | C11H16 |
| Durchschnittliche Molmasse | 148,24 g/mol |
| Monoisotopische Masse | 148,12520051 g/mol |
| SMILES | Cc1ccc(C(C)(C)C)cc1 |
| InChIKey | QCWXDVFBZVHKLV-UHFFFAOYSA-N |
| PubChem CID | 7390 |
| ChEMBL | CHEMBL1489547 |
| EC No. | 202-675-9 |
| DTXSID | DTXSID1024704 |
| Lokaler Name | 1-(1,1-Dimethylethyl)-4-methylbenzol |
Chemische & physikalische Eigenschaften
| XLogP | 4,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 0 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 0 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 110 |
| Stoffklassen | Flammable agents - 2nd degree |
| Solvents | Solvents -> Aromatic Solvents |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| Duftstoffe | Fragrance Ingredient (4-tert-Butyltoluene) -> IFRA transparency List |
| LogP (Verteilungskoeffizient) | 4.35 |
| Geruch | DISTINCT AROMATIC ODORGasoline-like odorDistinct aromatic odor, somewhat like gasoline. |
| Dichte | 0.8612 at 68 °F (NTP, 1992) - Less dense than waterwill float0.8612 @ 20 °C/4 °CRelative density (water = 1): 0.860.858 g/mL at 25 °C (lit.) |
| Color/Form | CLEAR, COLORLESS LIQColorless liquid. |
| Löslichkeit | less than 1 mg/mL at 63 °F (NTP, 1992)SLIGHTLY SOL IN ALCVERY SOL IN ETHERSOL IN ACETONE, BENZENEVERY SOL IN CHLOROFORMWater solubility of 5.5 ppm at 25 °CSolubility in water, g/100ml at 20 °C: 0.06 (very poor)Insoluble0.06 g/100 mL (20°C)0.06 g/100 mL (20 ºC) |
| Flammpunkt | 136 °F (NTP, 1992)63 °C c.c.155 °F150 °F |
| Siedepunkt | 379 °F at 760 mmHg (NTP, 1992)193 °C @ 760 MM HGat 101.3kPa: 193 °C191 °C (lit.) |
| Decomposition | When heated to decomposition it emits acrid smoke and irritating fumes. |
| Schmelzpunkt | -54 °C |
| Dampfdruck | 1.3hPa at 30℃ |
| Brechungsindex | n20/D 1.492(lit.) |
| Lagerbedingungen | Flammables area |
| Aggregatzustand | Liquid |
| Farbe | Clear colorless to faint yellow |
| Explosionsgrenze | 0.7-7%(V) |
| BRN | 2038670 |
| Henry-Konstante | 7.8×10-4 mol/(m3Pa) at 25℃, Yaws (2003) |
| Dielektrizitätskonstante | 2.3300000000000001 |
| Stabilität | Stable. Combustible. Incompatible with strong oxidizing agents. |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C11H16/c1-9-5-7-10(8-6-9)11(2,3)4/h5-8H,1-4H3 |
| InChIKey | QCWXDVFBZVHKLV-UHFFFAOYSA-N |
| SMILES | Cc1ccc(cc1)C(C)(C)C |
| LogP (Verteilungskoeffizient) | 4.4 |
| CAS Datenbank | 98-51-1(CAS DataBase Reference) |
| NIST chemische Informationen | 4-Tert-butyltoluene(98-51-1) |
| EPA chemische Informationen | p-tert-Butyltoluene (98-51-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH226 (93.3%): Flammable liquid and vapor [Warning Flammable liquids]P203, P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P273, P280, P284, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P308+P316, P316, P317, P318, P319, P320, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 300 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H227: Combustible liquid [Warning Flammable liquids] |
|---|---|
| Regulatorische Informationen | Chemical: Benzene, 1-(1,1-dimethylethyl)-4-methyl-Status: Active Update: 15-10-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/227964-t-Butyltoluene: Does not have an individual approval but may be used under an appropriate group standardThe New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.) |
| DOT-Kennzeichnung | Poison |
| Brandgefahren | This chemical is combustible. (NTP, 1992)Combustible. Above 63 °C explosive vapour/air mixtures may be formed. |
| Brandpotenzial | Flammable. Moderately dangerous fire risk. |
| Gesundheitsgefahren | Excerpt from NIOSH Pocket Guide for p-tert-Butyltoluene: |
| Gefahrenübersicht | Liver injury occurs in chronic inhalation studies of experimental animals. Giddiness was observed in volunteers exposed at 160 ppm. [ACGIH] A skin, eye, and respiratory tract irritantInhalation of high concentrations can cause CNS depression[ICSC] |
| DOT-Nummer und Handbuch | 2667 152 |
| Reaktive Gruppe | Hydrocarbons, Aromatic |
| UN-Einstufung | UN Hazard Class: 6.1 |
Anwendungen & Verwendung
Verwenden
4-tert-Butyltoluene is used as pharmaceutical intermediate, Solvent for resins, intermediate in organic synthesis. It is an intermediate for the production of the acaricide pyridaben.
Herstellung & Synthese
synthetische
Synthesis of 4-tert-butyltoluene: Put toluene in the reaction kettle, add catalyst, then add tert-butane chloride, after the reaction, wash with water and layer, and the organic layer is distilled to obtain the product. Alkylation of isobutylene and toluene in the presence of sulfuric acid can also be used to produce 4-tert-butyltoluene.