Ethylbenzoat
BENZOIC ACID ETHYL ESTER · FEMA 2422 · Manufacture · Ethylbenzoat · Nat.Ethyl benzoate · BENZOIC ETHER · Benzoic acid ethyl · Benxoicacidethylester
Identifikatoren & physikalische Daten
| CAS No. | 93-89-0 |
|---|---|
| Summenformel | C9H10O2 |
| Durchschnittliche Molmasse | 150,17 g/mol |
| Monoisotopische Masse | 150,06807956 g/mol |
| SMILES | CCOC(=O)c1ccccc1 |
| InChIKey | MTZQAGJQAFMTAQ-UHFFFAOYSA-N |
| PubChem CID | 7165 |
| ChEMBL | CHEMBL510714 |
| ChEBI | CHEBI:156074 |
| EC No. | 202-284-3 |
| DTXSID | DTXSID3038696 |
| Lokaler Name | Ethylbenzoat |
Chemische & physikalische Eigenschaften
| XLogP | 2,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 126 |
| Stoffklassen | Other Classes -> Esters, Other |
| Kosmetika | Cosmetic ingredients (Ethyl Benzoate) -> CIR (Cosmetic Ingredient Review)Preservative |
| SpringerMaterials Properties | Acentric factor |
| Duftstoffe | Fragrance Ingredient (Ethyl benzoate) -> IFRA transparency List |
| LogP (Verteilungskoeffizient) | 2.64 |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 1.043-1.0501.048 @ 20°C1.045 g/mL at 25 °C(lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | 0.72 mg/mL at 25 °Cinsoluble in water, glycerolsoluble in organic solvents, oilsmiscible at room temperature (in ethanol)0.5g/l |
| Siedepunkt | 75.50 °C. @ 760.00 mm Hg212 °C213.4 °C @760 [mm Hg]212 °C(lit.) |
| Schmelzpunkt | -34 °C |
| Dampfdruck | 0.26 [mmHg]1 [mm Hg] @44 °C1 mm Hg ( 44 °C) |
| Dampfdichte | 5.17 (vs air) |
| Brechungsindex | n20/D 1.504(lit.) |
| FEMA | 2422 | ETHYL BENZOATE |
| Flammpunkt | 184 °F |
| Lagerbedingungen | Store below +30°C. |
| Aggregatzustand | Liquid |
| Farbe | Clear colorless to pale yellow |
| Geruch | at 100.00 %. fruity dry musty sweet wintergreen |
| Geruchsart | minty |
| Biologische Quelle | synthetic |
| Explosionsgrenze | 1%(V) |
| Spezifische Wärmekapazität | Cp(liquid): 1.64 J/(g·K), at 25℃ |
| JECFA Number | 852 |
| Merck | 14,3766 |
| BRN | 1908172 |
| Henry-Konstante | 1.7×10-1 mol/(m3Pa) at 25℃, Brockbank (2013) |
| Dielektrizitätskonstante | 6.0(20℃) |
| Stabilität | Stable. Combustible. Incompatible with strong oxidizing agents. |
| Hauptanwendungen | cleaning productscosmeticsflavors and fragrancesfood and beveragespersonal care |
| Kosmetik-Inhaltsstoffe Funktionen | FRAGRANCEPRESERVATIVE |
| InChI | 1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3 |
| InChIKey | MTZQAGJQAFMTAQ-UHFFFAOYSA-N |
| SMILES | CCOC(=O)c1ccccc1 |
| LogP (Verteilungskoeffizient) | 2.59 at 23℃ |
| CAS Datenbank | 93-89-0(CAS DataBase Reference) |
| NIST chemische Informationen | Benzoic acid, ethyl ester(93-89-0) |
| EPA chemische Informationen | Benzoic acid, ethyl ester (93-89-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 94% (1729 of 1839) of all reports.Not ClassifiedAggregated GHS information provided per 1839 reports by companies from 9 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Benzoic acid, ethyl esterCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Benzoic acid, ethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzoic acid, ethyl 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)Status: Active Update: 06-02-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/16489Ethyl benzoate: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - Benzoic acid, ethyl ester: Environment tier I assessment |
| Gefahrenübersicht | A skin and eye irritant[eChemPortal: ERMA] May cause irritation[MSDSonline] |
| Hazard Classes and Categories | Not Classified |
| Protective Action Criteria (PAC) | 6.3 [mg/m3]69 [mg/m3]420 [mg/m3] |
| Toxizitätsübersicht | Safe in the present practices of use and concentration. Ingredient, concentration, and use information are available in documents discoverable at https://cir-reports.cir-safety.org |
| Carcinogen Classification | No indication of carcinogenicity to humans (not listed by IARC). |
| Wassergefährdungsklasse (WGK) | 1 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 3082 9 / PGIII |
| Zollcode | 29163100 |
| RTECS-Nr. | DH0200000 |
| R-Sätze (R) | 51/53 |
| Toxizität | LD50 orally in rats: 6.48 g/kg, Smyth et al., Arch. Ind. Hyg. Occup. Med. 10, 61 (1954) |
| Gefahrensymbole | N |
| Sicherheitshinweise (S) | 24/25-61 |
| Lagerklasse | 10 - Combustible liquids |
| Selbstentzündungstemperatur | 914 °F |
Anwendungen & Verwendung
Beschreibung
Ethyl benzoate, C9H10O2, is the ester formed by the condensation of benzoic acid and ethanol. It is a colorless liquid that is almost insoluble in water, but miscible with most organic solvents. As with many volatile esters, ethyl benzoate has a pleasant odor which could be described similar to wintergreen mint. It is a component of some artificial fruit flavors.
Occurrence
Reported found in volatiles from hard, mature peaches, pineapple and currant. Also reported found in apple juice, banana, guava, cranberry, raspberry, sweet cherry, Parmesan cheese, butter, milk, white wine, red wine, cider, whiskies, cocoa, black tea, fresh plum, apple brandy, cherry brandy, Bourbon vanilla, naranjilla fruit, ceriman or pinanona, pimento berry, olive and passion fruit.
Verwenden
Ethyl Benzoate acts as an aroma and flavour compound due to the volatile ester group in its structure. In perfumery under the name Essence de Niobe; in manufacture of Peau d'Espagne; artificial fruit essence.
Herstellung & Synthese
synthetische
By esterification of ethyl alcohol and benzoic acid in the presence of anhydrous aluminum sulfate and a trace of sulfuric acid; by transesterification of methyl benzoate with ethanol in the presence of potassium ethylate