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Phenethylanthranilat
FEMA 2859 · 2-Phenylethyl 2-aminobenzoate · Phenethylanthranilat · PHENETHYL ANTHRANILATE · 2-Phenethyl anthranilate · PHENYL ETHYL ANTHRANILATE · benzylcarbinylanthranilate · B-PHENYLETHYL ANTHRANILATE
Identifikatoren & physikalische Daten
| CAS No. | 133-18-6 |
|---|---|
| Summenformel | C15H15NO2 |
| Durchschnittliche Molmasse | 241,28 g/mol |
| Monoisotopische Masse | 241,11027872 g/mol |
| SMILES | Nc1ccccc1C(=O)OCCc1ccccc1 |
| InChIKey | PXWNBAGCFUDYBE-UHFFFAOYSA-N |
| PubChem CID | 8615 |
| ChEMBL | CHEMBL1488668 |
| ChEBI | CHEBI:191913 |
| EC No. | 205-098-0 |
| DTXSID | DTXSID5025861 |
| Lokaler Name | Phenethylanthranilat |
Chemische & physikalische Eigenschaften
| XLogP | 4,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 52,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 18 |
| Formalladung | 0 |
| Komplexität | 261 |
| Duftstoffe | Fragrance Ingredient (Phenylethyl anthranilate) -> IFRA transparency List |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 1.14 at 77 °F (NTP, 1992) - Denser than waterwill sink1.0944 (rough estimate) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | Insoluble (<1 mg/ml at 68.0 °F) (NTP, 1992)Insoluble in waterSoluble (in ethanol)Insoluble in water, soluble in alcohol and oils. |
| Schmelzpunkt | 42 °C39-44 °C(lit.) |
| Physical Description | Phenethyl anthranilate is a colorless solid with an odor of grape and orange. Insoluble in water. (NTP, 1992)Fused, colourless to pale yellow-amber crystaline massNeroli, grape undertone |
| Siedepunkt | 226 °C(lit.) |
| Brechungsindex | 1.5200 (estimate) |
| FEMA | 2859 | PHENYLETHYL ANTHRANILATE |
| Flammpunkt | >230 °F |
| pKa (Säurekonstante) | 2.16±0.10(Predicted) |
| Wichte | 1.14 (liquid) |
| Farbe | White to yellow crystals |
| Geruch | grape odor |
| Geruchsart | floral |
| JECFA Number | 1543 |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| LogP (Verteilungskoeffizient) | 4.06 |
| EPA chemische Informationen | 2-Phenylethyl anthranilate (133-18-6) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 69.8% (90 of 129) of all reports.WarningH315 (30.2%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 129 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Benzoic acid, 2-amino-, 2-phenylethyl esterCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Benzoic acid, 2-amino-, 2-phenylethyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - Benzoic acid, 2-amino-, 2-phenylethyl ester: Human health tier I assessment |
| DOT-Kennzeichnung | Class 9 |
| Brandgefahren | Flash point data are not available for this chemical, but it is probably combustible. (NTP, 1992) |
| Gesundheitsgefahren | SYMPTOMS: May cause skin irritation. |
| Reaktive Gruppe | Esters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters |
| Reactivity Profile | PHENETHYL ANTHRANILATE forms salts readily with acids. Hydrolyzes under alkaline pH conditions. (NTP, 1992). |
| Air and Water Reactions | Insoluble in water. |
| Hazard Classes and Categories | Skin Irrit. 2 (30.2%) |
| Brandbekämpfung | Fires involving this compound may be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992) |
| Erste Hilfe | EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop. |
| Freisetung ohne Brand | SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, you should dampen the solid spill material with alcohol, then transfer the dampened material to a suitable container. Use absorbent paper dampened with alcohol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with alcohol followed by washing with a strong soap and water solution. Do not reenter the contaminate area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned. |
| Isolation and Evacuation | Excerpt from ERG Guide 171 [Substances (Low to Moderate Hazard)]: |
| Personal Protective Equipment (PPE) | RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992) |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 3077 9/PG 3 |
| RTECS-Nr. | CB3720000 |
| R-Sätze (R) | 36/37/38-50/53 |
| Toxizität | skn-rbt 500 mg/24H MOD FCTXAV 14,659,76 |
| Gefahrensymbole | Xi,N |
| Sicherheitshinweise (S) | 26-37/39-60-61 |
Anwendungen & Verwendung
Occurrence
Has apparently not been reported to occur in nature.
Verwenden
Phenylethyl Anthranilate is a synthetic flavoring agent that is a stable, white to yellow crystal of grape and orange blossom odor. It should be stored in glass or polyethylene-lined containers. It is used for flavors such as grape and cherry in applications such as beverages, ice cream, candy, and baked goods at 2–6 ppm.
Herstellung & Synthese
synthetische
By direct esterification of anthranilic acid with phenylethyl alcohol; pure material from phenylethyl alcohol plus isatoic anhydride; also from phenylethyl alcohol and methylanthranilate.