HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Phenethylacetat
PHENYL ETHYL ACETATE · 2-PHENYLETHYL ACETATE · 2-Phenethyl acetate · ACETIC ACID 2-PHENYLETHYL ESTER · ACETIC ACID PHENETHYL ESTER · PHENYLETHYLACETAT · B-PHENYLETHYL ACETATE · Benzylcarbinyl acetate
Identifikatoren & physikalische Daten
| CAS No. | 103-45-7 |
|---|---|
| Summenformel | C10H12O2 |
| Durchschnittliche Molmasse | 164,2 g/mol |
| Monoisotopische Masse | 164,08372962 g/mol |
| SMILES | CC(=O)OCCc1ccccc1 |
| InChIKey | MDHYEMXUFSJLGV-UHFFFAOYSA-N |
| PubChem CID | 7654 |
| ChEMBL | CHEMBL3184025 |
| ChEBI | CHEBI:31988 |
| EC No. | 203-113-5 |
| DTXSID | DTXSID7044506 |
| Lokaler Name | Phenethylacetat |
Chemische & physikalische Eigenschaften
| XLogP | 2,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 137 |
| Stoffklassen | Other Classes -> Esters, Other |
| Kosmetika | Deodorant |
| SpringerMaterials Properties | Boiling point |
| Duftstoffe | Fragrance Ingredient (Phenethyl acetate) -> IFRA transparency List |
| LogP (Verteilungskoeffizient) | 2.30 |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 1.030-1.0341.032 g/mL at 25 °C (lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | Insoluble in watersoluble in oils, propylene glycol1 mL in 2 mL 70% ethanol (in ethanol)NEGLIGIBLE |
| Siedepunkt | 238.00 to 239.00 °C. @ 760.00 mm Hg232 °C238-239 °C (lit.) |
| Schmelzpunkt | -31.1 °C-31 °C |
| Brechungsindex | 1.496-1.502n20/D 1.498(lit.) |
| Dampfdichte | 5.67 (vs air) |
| Dampfdruck | 8.7Pa at 20℃ |
| FEMA | 2857 | PHENETHYL ACETATE |
| Flammpunkt | 215 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | liquid |
| Farbe | Colorless to Almost colorless |
| Geruch | at 100.00 %. floral rose sweet honey fruity tropical |
| Geruchsart | floral |
| Biologische Quelle | synthetic |
| JECFA Number | 989 |
| BRN | 638179 |
| Dielektrizitätskonstante | 4.5(14℃) |
| Hauptanwendungen | cleaning productscosmeticsflavors and fragrancesfood and beveragespersonal care |
| Kosmetik-Inhaltsstoffe Funktionen | FRAGRANCE |
| InChI | 1S/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3 |
| InChIKey | MDHYEMXUFSJLGV-UHFFFAOYSA-N |
| SMILES | CC(=O)OCCc1ccccc1 |
| LogP (Verteilungskoeffizient) | 2.4 at 25℃ |
| CAS Datenbank | 103-45-7(CAS DataBase Reference) |
| NIST chemische Informationen | Acetic acid, 2-phenylethyl ester(103-45-7) |
| EPA chemische Informationen | 2-Phenylethyl acetate (103-45-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 0.3% (5 of 1937) of reports.DangerH318 (79.9%): Causes serious eye damage [Danger Serious eye damage/eye irritation]P264+P265, P280, P305+P351+P338, P305+P354+P338, P317, and P337+P317 (click each P-code to see the statement)Aggregated GHS information provided per 1937 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Acetic acid, 2-phenylethyl esterCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Acetic acid, 2-phenylethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Acetic acid, 2-phenylethyl 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: 20-07-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/5534Phenethyl acetate: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | A mild skin irritantCauses somnolence, normocytic anemia, and decreased body temperature in inhalation lethal-concentration studies of rats[RTECS] Safe when used as a flavoring agent in food[JECFA] May cause serious eye injury[ECHA REACH Registrations] A mild skin irritant[Alfa Aesar MSDS] See 2-Phenylethyl propionate. |
| Hazard Classes and Categories | Eye Dam. 1 (79.9%) |
| Toxicity Data | LC50 (rat) > 500 mg/m3 |
| Wassergefährdungsklasse (WGK) | 1 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29153990 |
| RTECS-Nr. | AJ2220000 |
| R-Sätze (R) | 36/37/38 |
| Toxizität | The acute oral LD50 in rats was reported as > 5 g/kg (Moreno, 1973) and the acute dermal LD50 in rabbits as 6.21 g/kg (3.89-9.90 g/kg) (Fogleman, 1970). |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 24/25-36-26 |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Occurrence
Reported found in apple, banana, currants, guava, grapes, pineapple, tomato, strawberry, melon, cinnamon, cassia leaf, clove bud, peppermint oil, vinegar, breads, cheeses, butter, beer, cognac, whiskies, cider, sherry, grape vines, tea, Arctic bramble, olive, passion fruit, plum, mushroom, starfruit, Bantu beer, mango, fermented radish, litchi, wort, Bourbon vanilla, brandy, naranjilla fruit, lamb’s lettuce and eucalyptus oil.
Verwenden
2-Phenethyl acetate is a highly valued natural volatile ester with a rose-like odour and is widely used to add scent or flavour to cosmetics, soaps, foods and drinks.
Herstellung & Synthese
synthetische
By acetylation of phenylethyl alcohol.