Methylbenzoat
BENZOIC ACID METHYL ESTER · FEMA 2683 · METHYL BENZENECARBOXYLATE · NIOBE OIL · Methylbenzoat · Oilofmiobe · Oniobe oil · Oxidate le
Identifikatoren & physikalische Daten
| CAS No. | 93-58-3 |
|---|---|
| Summenformel | C8H8O2 |
| Durchschnittliche Molmasse | 136,15 g/mol |
| Monoisotopische Masse | 136,05242949 g/mol |
| SMILES | COC(=O)c1ccccc1 |
| InChIKey | QPJVMBTYPHYUOC-UHFFFAOYSA-N |
| PubChem CID | 7150 |
| ChEMBL | CHEMBL16435 |
| ChEBI | CHEBI:72775 |
| EC No. | 202-259-7 |
| DTXSID | DTXSID5025572 |
| Lokaler Name | Methylbenzoat |
Chemische & physikalische Eigenschaften
| XLogP | 2,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 114 |
| Schmelzpunkt | -12 °C (lit.) |
| Siedepunkt | 198-199 °C (lit.) |
| Dichte | 1.088 g/mL at 20 °C (lit.) |
| Dampfdichte | 4.68 (vs air) |
| Dampfdruck | <1 mm Hg ( 20 °C) |
| Brechungsindex | n20/D 1.516(lit.) |
| FEMA | 2683 | METHYL BENZOATE |
| Flammpunkt | 181 °F |
| Lagerbedingungen | Store at +5°C to +30°C. |
| Löslichkeit | ethanol: soluble60%, clear (1mL/4ml)<0.1 g/100 mL at 22.5 ºC |
| Aggregatzustand | Liquid |
| pKa (Säurekonstante) | 20(Solvent: Water) |
| Farbe | Clear colorless to pale yellow |
| Wichte | 1.087~1.095 (20℃) |
| Geruch | at 1.00 % in dipropylene glycol. phenolic wintergreen almond floral cananga |
| Geruchsart | phenolic |
| Biologische Quelle | synthetic |
| Explosionsgrenze | 8.6-20%(V) |
| Spezifische Wärmekapazität | Cp(liquid): 1.63 J/(g·K), at 25℃ |
| JECFA Number | 851 |
| Merck | 14,6024 |
| BRN | 1072099 |
| Henry-Konstante | 2.9×10-1 mol/(m3Pa) at 25℃, Brockbank (2013) |
| Dielektrizitätskonstante | 6.6(20℃) |
| Stabilität | Stable. Combustible. Incompatible with strong oxidizing agents, strong acids, strong bases. |
| Hauptanwendungen | cleaning productscosmeticsflavors and fragrancesfood and beveragespersonal care |
| Kosmetik-Inhaltsstoffe Funktionen | SKIN CONDITIONING - EMOLLIENTSOLVENTPRESERVATIVEFRAGRANCE |
| InChI | 1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3 |
| InChIKey | QPJVMBTYPHYUOC-UHFFFAOYSA-N |
| SMILES | COC(=O)c1ccccc1 |
| LogP (Verteilungskoeffizient) | 2.12-2.2 at 20℃ |
| CAS Datenbank | 93-58-3(CAS DataBase Reference) |
| NIST chemische Informationen | Benzoic acid, methyl ester(93-58-3) |
| EPA chemische Informationen | Methyl benzoate (93-58-3) |
Sicherheit & Vorschriften
| Wassergefährdungsklasse (WGK) | 1 |
|---|---|
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 2938 |
| Zollcode | 29163100 |
| RTECS-Nr. | DH3850000 |
| R-Sätze (R) | 22 |
| Toxizität | LD50 orally in rats: 3.43 g/kg (Smyth) |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 36 |
| Lagerklasse | 10 - Combustible liquids |
| Gefahrstoffdaten | 93-58-3(Hazardous Substances Data) |
| Gefahrenklasse | Acute Tox. 4 OralRepr. 2 |
| Selbstentzündungstemperatur | 510 °C |
Anwendungen & Verwendung
Beschreibung
Methyl benzoate is an organic compound. It is an ester with the chemical formula C6H5CO2CH3. It is a colorless liquid that is poorly soluble in water, but miscible with organic solvents. Methyl benzoate has a pleasant smell, strongly reminiscent of the fruit of the feijoa tree, and it is used in perfumery. It also finds use as a solvent and as a pesticide used to attract insects such as orchid bees.
Occurrence
Methyl benzoate can be isolated from the freshwater fern Salvinia molesta. It is one of many compounds that is attractive to males of various species of orchid bees, which apparently gather the chemical to synthesize pheromones; it is commonly used as bait to attract and collect these bees for study. Cocaine hydrochloride hydrolyzes in moist air to give methyl benzoate; drug - sniffing dogs are thus trained to detect the smell of methyl benzoate.
Herstellung & Synthese
synthetische
Methyl benzoate is manufactured by heating benzoic acid and dimethyl sulfate to high temperature, or by exchange between ethyl benzoate and methanol in KOH solution. It may also be produced by the alcoholysis of benzonitrile. It is a by-product of ozonolysis of water.