Ameisensäure-phenylmethylester
Benzyl alcohol, formate · FEMA 2145 · jiasuanbianzhi · BENZYL METHANOATE · NSC 8049 · Benzylformiat · BENZYL FORMATE · N-BENZYL FORMATE
Identifikatoren & physikalische Daten
| CAS No. | 104-57-4 |
|---|---|
| Summenformel | C8H8O2 |
| Durchschnittliche Molmasse | 136,15 g/mol |
| Monoisotopische Masse | 136,0524295 g/mol |
| SMILES | O=COCc1ccccc1 |
| InChIKey | UYWQUFXKFGHYNT-UHFFFAOYSA-N |
| PubChem CID | 7708 |
| ChEBI | CHEBI:3057 |
| EC No. | 203-214-4 |
| DTXSID | DTXSID5059298 |
| Lokaler Name | Ameisensäure-phenylmethylester |
Chemische & physikalische Eigenschaften
| XLogP | 1,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 95,4 |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| SpringerMaterials Properties | Boiling point |
| Duftstoffe | Fragrance Ingredient (Benzyl formate) -> IFRA transparency List |
| Lebensmittelzusatzstoffe | FLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 1.082-1.0921.088 g/mL at 25 °C(lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | insoluble in watersoluble in organic solvents, oilsmiscible at room temperature (in ethanol)Insoluble in water, soluble in organic solvents, oils. |
| Siedepunkt | 202.00 to 203.00 °C. @ 760.00 mm Hg202 °C203 °C(lit.) |
| Brechungsindex | 1.508-1.518n20/D 1.511(lit.) |
| Physical Description | colourless liquid with an intense pleasant, floral-fruity odour |
| Schmelzpunkt | 3.6℃ |
| Dampfdruck | 1.69hPa at 20℃ |
| FEMA | 2145 | BENZYL FORMATE |
| Flammpunkt | 180 °F |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Aggregatzustand | clear liquid |
| Farbe | Colorless liquid |
| Wichte | 1.091 (20/4℃) |
| Geruch | powerful fruity, spicy odor |
| Geruchsart | floral |
| Biologische Quelle | synthetic |
| Merck | 14,1134 |
| JECFA Number | 841 |
| BRN | 2041319 |
| Henry-Konstante | 2.0×100 mol/(m3Pa) at 25℃, Brockbank (2013) |
| Hauptanwendungen | flavors and fragrances |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C8H8O2/c9-7-10-6-8-4-2-1-3-5-8/h1-5,7H,6H2 |
| InChIKey | UYWQUFXKFGHYNT-UHFFFAOYSA-N |
| SMILES | O=COCC1=CC=CC=C1 |
| LogP (Verteilungskoeffizient) | 1.79 at 21.9℃ |
| CAS Datenbank | 104-57-4(CAS DataBase Reference) |
| NIST chemische Informationen | Formic acid, phenylmethyl ester(104-57-4) |
| EPA chemische Informationen | Formic acid, phenylmethyl ester (104-57-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (> 99.9%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1737 reports by companies from 8 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Formic acid, phenylmethyl esterCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Status: Active Update: 24-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/16783Formic acid, phenylmethyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - Formic acid, phenylmethyl ester: Human health tier I assessment |
| Hazard Classes and Categories | Acute Tox. 3 (> 99.9%) |
| Wassergefährdungsklasse (WGK) | 1 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | NA 1993 / PGIII |
| Zollcode | 29151300 |
| RTECS-Nr. | LQ5400000 |
| R-Sätze (R) | 21/22 |
| Toxizität | LD50 orl-rat: 1400 mg/kg FCTXAV 11,1019,73 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 36-36/37-23 |
| Lagerklasse | 10 - Combustible liquids |
| Gefahrenklasse | Acute Tox. 4 DermalAcute Tox. 4 Oral |
Anwendungen & Verwendung
Occurrence
Reported found in the oil of Rosa rugosa, sour cherry, American cranberry, ligonberry, coffee, black tea, Agaricus mushroom, Ocimum basilicum, Bourbon vanilla and crowberry (Empetrum nigrum Coll.).
Verwenden
Solvent for cellulose esters; in perfumery.It has a very sweet taste, more fruity than floral, spicy Banana-type. It is used quite frequently in perfume compositions, for floral bases such as Jasmin, Gardenia, NeroIi, Hyacinth, Carnation, and Fougeres and used in flavour compositions for imitation: Apricot, Banana, Cherry, Chocolate, Honey, Liquor, Nut, Peach, Plum, Prune, Pineapple, etc. Concentrations are usually about 12-15 ppm in the finished product. In chewing gum, the concentration may be as high as 35 ppm.
Herstellung & Synthese
synthetische
By heating a mixture of formic/acetic anhydride and benzyl alcohol to 50°C; by passing a mixture of formic acid and excess benzyl alcohol over a catalyst (ThO2 or TiO2) at high temperature.