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Isobutylbenzol
2-METHYL-1-PHENYLPROPANE · Benzene,(2-methylpropyl)- · i-Butylbenzene · 2-Benzylpropane · isobutyl-benzen · ISOBUTYLBENZENE · 1-PHENYLISOBUTANE · 1-ISOBUTYLBENZENE
Identifikatoren & physikalische Daten
| CAS No. | 28729-54-6 |
|---|---|
| Summenformel | C10H14 |
| Durchschnittliche Molmasse | 134,22 g/mol |
| Monoisotopische Masse | 134,10955045 g/mol |
| SMILES | CC(C)Cc1ccccc1 |
| InChIKey | KXUHSQYYJYAXGZ-UHFFFAOYSA-N |
| PubChem CID | 10870 |
| ChEMBL | CHEMBL195882 |
| ChEBI | CHEBI:43261 |
| EC No. | 208-706-2 |
| DTXSID | DTXSID6027181 |
| Lokaler Name | Isobutylbenzol |
Chemische & physikalische Eigenschaften
| XLogP | 3,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 0 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 0 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 78 |
| Dampfdruck | 1.93 [mmHg]4.2 mm Hg ( 37.7 °C) |
| Physical Description | Liquid[Merck Index] Colorless liquid with a sweet odor[Chevron Phillips MSDS] |
| Kovats Retention Index | 1001997989.5997.2991.3992.7994.39994.48988.86992.41994.66995.7990100210031014.910099981004.031007.861010.661008.2985.5988.3985.2986.7982.35989.812501270.6121712201241.31235.91215.912511259126812761229.41266.7121612041228 |
| Schmelzpunkt | -51 °C (lit.) |
| Siedepunkt | 170 °C/736 mmHg (lit.) |
| Dichte | 0.853 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.486(lit.) |
| Flammpunkt | 131 °F |
| Lagerbedingungen | Flammables area |
| Löslichkeit | Insoluble in water, soluble in ethanol, ether, benzene and acetone.0.01g/l |
| pKa (Säurekonstante) | >14 (Schwarzenbach et al., 1993) |
| Farbe | Colorless to Almost colorless |
| Explosionsgrenze | 0.8-6%(V) |
| Merck | 14,5134 |
| BRN | 1852218 |
| Henry-Konstante | (x 10-2 atmm3/mol): 1.09 at 25 °C (Hine and Mookerjee, 1975) |
| Dielektrizitätskonstante | 2.3(Ambient) |
| InChI | 1S/C10H14/c1-9(2)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3 |
| InChIKey | KXUHSQYYJYAXGZ-UHFFFAOYSA-N |
| SMILES | CC(C)Cc1ccccc1 |
| LogP (Verteilungskoeffizient) | 4.8 at 23℃ and pH6 |
| CAS Datenbank | 538-93-2(CAS DataBase Reference) |
| NIST chemische Informationen | Benzene, (2-methylpropyl)-(538-93-2) |
| EPA chemische Informationen | Isobutylbenzene (538-93-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH226 (100%): Flammable liquid and vapor [Warning Flammable liquids]H315 (36.2%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (36.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (35.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]H400 (57.8%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]H410 (57.8%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P273, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, 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 185 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatorische Informationen | Chemical: Benzene, (2-methylpropyl)-Benzene, (2-methylpropyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzene, (2-methylpropyl)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 17-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25013Benzene, (2-methylpropyl)-: 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.) |
| Gefahrenübersicht | Not a skin or eye irritant in rabbitsNot sensitizing in guinea pig maximization test |
Anwendungen & Verwendung
Verwenden
Isobutylbenzene is used as an intermediate for perfumery and analgesic anti-inflammatory (Ibuprofen). It is also used as an internal standard in the study of increased pigmentation and floral scent levels in Pap1-transgenic petunia.
Herstellung & Synthese
synthetische
Isobutylbenzene synthesis: Isobutyrophenone, underwent a Wolff–Kishner reduction using hydrazine hydrate and strong base conditions to synthesize isobutyl benzene. The solvent for this reaction was replaced with the more sustainable solvent glycerol. The glycerol for this reaction was obtained from the synthesis of biodiesel. The reaction was allowed to heat at reflux (149–155 °C) for a period of three hours. An average 51 % yield of isobutyl benzene was obtained from the solar synthesis, compared to a 55 % yield from an in-lab, electrical heating analysis.