HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Methyl-4-tert-butylbenzoat
RARECHEM AL BF 0269 · TIMTEC-BB SBB000305 · METHYL 4-T-BUTYLBENZOATE · Methyl 4-tert-butylbenzoat · Methyl p-tert-butylbenzoate · butylbenzoicacidmethylester · METHYL 4-TERT-BUTYLBENZOATE · Methyl 4-Tert-Buthylbenzoate
Identifikatoren & physikalische Daten
| CAS No. | 26537-19-9 |
|---|---|
| Summenformel | C12H16O2 |
| Durchschnittliche Molmasse | 192,25 g/mol |
| Monoisotopische Masse | 192,11502975 g/mol |
| SMILES | COC(=O)c1ccc(C(C)(C)C)cc1 |
| InChIKey | UPIJOAFHOIWPLT-UHFFFAOYSA-N |
| PubChem CID | 97433 |
| EC No. | 247-768-5 |
| DTXSID | DTXSID10885360 |
| Lokaler Name | Methyl-4-tert-butylbenzoat |
Chemische & physikalische Eigenschaften
| XLogP | 4 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 195 |
| Stoffklassen | Other Classes -> Benzoic Acid Derivatives |
| Physical Description | LiquidClear colorless liquid[Acros Organics MSDS] |
| Siedepunkt | 122-124 °C9 mm Hg(lit.) |
| Dichte | 0.995 g/mL at 25 °C(lit.) |
| Dampfdruck | 1.36hPa at 20℃ |
| Brechungsindex | n20/D 1.51(lit.) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | Liquid |
| Wichte | 0.995 |
| Farbe | Clear colorless to yellow |
| Löslichkeit | 35mg/L at 20℃ |
| Kosmetik-Inhaltsstoffe Funktionen | FRAGRANCEPERFUMINGFLAVOURING |
| InChI | 1S/C12H16O2/c1-12(2,3)10-7-5-9(6-8-10)11(13)14-4/h5-8H,1-4H3 |
| InChIKey | UPIJOAFHOIWPLT-UHFFFAOYSA-N |
| SMILES | COC(=O)c1ccc(cc1)C(C)(C)C |
| LogP (Verteilungskoeffizient) | 4.3 at 25℃ |
| CAS Datenbank | 26537-19-9(CAS DataBase Reference) |
| NIST chemische Informationen | 4-Tert-butylbenzoic acid methyl ester(26537-19-9) |
| EPA chemische Informationen | Benzoic acid, 4-(1,1-dimethylethyl)-, methyl ester (26537-19-9) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302+H312+H332 (97%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oralacute toxicity, dermalacute toxicity, inhalation]P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 134 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Benzoic acid, 4-(1,1-dimethylethyl)-, methyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzoic acid, 4-(1,1-dimethylethyl)-, methyl ester 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)PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.REACH registered substance: Methyl 4-tert-butylbenzoate (EC: 247-768-5) |
| Gefahrenübersicht | May cause irritation[Acros Organics MSDS] See Benzoic acid. |
| Hazard Classes and Categories | Acute Tox. 4 (99.3%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29163990 |
| Sicherheitshinweise (S) | 24/25 |
| Lagerklasse | 10 - Combustible liquids |
| Gefahrenklasse | Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral |
Anwendungen & Verwendung
Verwenden
Methyl 4-tert-butylbenzoate was used in the synthesis of tris(4-tert-butylphenyl)methyl chloride.