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Phenylacetat
Phenol acetate · 2-phenylacetate · FEMA 3958 · NSC 27795 · PHENYL ACETATE · Acetoxybenzene · BenzoateAcetate · Phenylacetate 99%
Identifikatoren & physikalische Daten
| CAS No. | 122-79-2 |
|---|---|
| Summenformel | C8H8O2 |
| Durchschnittliche Molmasse | 136,15 g/mol |
| Monoisotopische Masse | 136,0524295 g/mol |
| SMILES | CC(=O)Oc1ccccc1 |
| InChIKey | IPBVNPXQWQGGJP-UHFFFAOYSA-N |
| PubChem CID | 31229 |
| ChEMBL | CHEMBL289559 |
| ChEBI | CHEBI:8082 |
| EC No. | 204-575-0 |
| DTXSID | DTXSID3051626 |
| Lokaler Name | Phenylacetat |
Chemische & physikalische Eigenschaften
| XLogP | 1,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 114 |
| Solvents | Solvents -> Esters (<C12) |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| LogP (Verteilungskoeffizient) | 1.49 |
| Geruch | PHENOLIC ODOR |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 1.073 @ 20 °C/4 °CRelative density (water = 1): 1.071.073-1.0791.073 g/mL at 25 °C(lit.) |
| Aromastoffe | EU Flavoring substances |
| Color/Form | COLORLESS, MOBILE LIQUIDWATER WHITE LIQUID |
| Löslichkeit | PRACTICALLY INSOL IN WATERSOL IN GLACIAL ACETIC ACIDMISCIBLE WITH ALCOHOL, CHLOROFORM, ETHERMiscible with oxygenated and chlorinated solvents.Solubility in water: noneinsoluble in watermiscible in alcoholmiscible (in ethanol)4g/l practically insolubleSoluble in water (4 g/L at 20°C). |
| Flammpunkt | 176 °F (NFPA, 2010)80 °C170 °F |
| Siedepunkt | 196 °C196.00 to 198.00 °C. @ 760.00 mm Hg195-196 °C196 °C(lit.) |
| Schmelzpunkt | -30 °C195-196℃ |
| Dampfdichte | 4.7 |
| Brechungsindex | n20/D 1.501(lit.) |
| FEMA | 3958 | PHENYL ACETATE |
| Lagerbedingungen | Store below +30°C. |
| Aggregatzustand | Liquid |
| Farbe | Clear colorless to slightly brown |
| Geruch | at 10.00 % in dipropylene glycol. phenolic medicinal animal resinous castoreum woody smoky burnt |
| Geruchsart | phenolic |
| Merck | 14,7267 |
| JECFA Number | 734 |
| BRN | 636458 |
| Henry-Konstante | 1.3×100 mol/(m3Pa) at 25℃, Brockbank (2013) |
| Dielektrizitätskonstante | 6.9(20℃) |
| Stabilität | Stable. Incompatible with strong acids, strong bases, strong reducing agents, strong oxidizing agents. Combustible. |
| InChI | 1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3 |
| InChIKey | IPBVNPXQWQGGJP-UHFFFAOYSA-N |
| SMILES | CC(=O)Oc1ccccc1 |
| LogP (Verteilungskoeffizient) | 1.65 |
| CAS Datenbank | 122-79-2(CAS DataBase Reference) |
| EPA chemische Informationen | Acetic acid, phenyl ester (122-79-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 27.6% (89 of 322) of reports.WarningH302 (65.8%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P273, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 322 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Acetic acid, phenyl esterCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Acetic acid, phenyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Acetic acid, phenyl 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: Cease Manufacture Update: 28-02-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/1922Phenyl acetate: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - Acetic acid, phenyl ester: Human health tier I assessment |
| DOT-Kennzeichnung | Combustible Liquid |
| Brandgefahren | Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:Combustible. Above 80 °C explosive vapour/air mixtures may be formed. |
| Brandpotenzial | COMBUSTIBLE WHEN EXPOSED TO HEAT, FLAME, OR OXIDIZERS. |
| Gesundheitsgefahren | Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]: |
| Gefahrenübersicht | A mild skin and eye irritant[ICSC] Safe when used as a flavoring agent[JECFA] An irritant[MSDSonline] See ORGANIC SOLVENTS. |
| Reaktive Gruppe | Esters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters |
Anwendungen & Verwendung
Verwenden
Phenyl acetate levels in urine are marker for the diagnosis of some forms of unipolar major depressive disorders. It undergoes Fries rearrangement to form a mixture of o- and p-hydroxyacetophenones which are useful intermediates in manufacture of pharmaceuticals. It is a metabolite of Phenylbutyrate (PB), useful in the treatment of neuroblastoma and lung cancer.