Grundinformationen
- CAS
94-47-3- Standard-SMILES
O=C(OCCc1ccccc1)c1ccccc1- InChIKey
OSORMYZMWHVFOZ-UHFFFAOYSA-N- Summenformel
- C15H14O2
- Durchschnittliche Molmasse
- 226,27 g/mol
- Monoisotopische Masse
- 226,09937969
Namen und Bezeichner
- Bevorzugter Name
- Phenethyl Benzoate
- IUPAC
- 2-phenylethyl benzoate
- Lokaler Name
- Phenethylbenzoat
- Englischer Name
- FEMA 2860
- Summenformel
- C15H14O2
- Molmasse
- 226.27
Namen und Synonyme
Phenethyl benzoate2-Phenylethyl benzoate94-47-3Phenylethyl benzoateBenzoic acid, 2-phenylethyl esterBenzylcarbinyl benzoatePhenethylbenzoatePhenethyl alcohol, benzoateBENZOIC ACID, PHENETHYL ESTERBenzyl carbinyl benzoateFEMA No. 2860.beta.-Phenethyl benzoate
Weitere Namen anzeigen
FEMA 2860202-284-3PhenethylbenzoatPHENYLETHYLBENZOATFEMA 2860 USP/EP/BP2-Phenethyl benzoate2-phenylethylbenzoate
.beta.-Phenylethyl benzoate2-Fenylethylester kyseliny benzooveDTXSID9047590phenylethylbenzoateEINECS 202-336-5NSC 24096BRN 2052132benzoic acid 2-phenylethyl ester
Datenbank-Bezeichner
- CAS
94-47-3- PubChem CID
- 7194
- DTXSID
DTXSID9047590- ChEMBL
CHEMBL2252208- ChEBI
CHEBI:156233
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 4
- Polarare Oberfläche (TPSA)
- 26,3 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 5
- Schwere Atome
- 17
- Formalladung
- 0
- Komplexität
- 225
Experimentelle und physikochemische Eigenschaften
LogP4.01
Boiling Point189.00 °C. @ 12.00 mm Hg
Kovats Retention Index
1848；1829；1815；1828；1818；1796；1809；1825；1825；1836；1849；1863；1823；1841；1831.8；1841；1825
1858.9；1860；1859；1841；1858；1844；1841；1854；1859；1841
2654；2668；2621；2652；2652；2682
Physikochemische Eigenschaften
- Siedepunkt
- 182 °C12 · 182 °C12 mm Hg(lit.)
- Dichte
- 1.093 g/mL · 1.093 g/mL at 25 °C(lit.)
- Dampfdruck
- 0.015 Pa · 0.015Pa at 25℃
- Brechungsindex
- 20 · n20/D 1.56(lit.)
- FEMA
- 2860 · 2860 | PHENETHYL BENZOATE
- Flammpunkt
- 230 °F · >230 °F
- Löslichkeit
- Insoluble in water, soluble in alcohol and oils.
- Aggregatzustand
- Liquid
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 82.7% (124 of 150) of all reports.
H411 (17.3%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 150 reports by companies from 2 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 124 of 150 reports by companies.；There is 1 notification provided by 26 of 150 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Gefahrenhinweise
Regulatory Information
Chemical: Benzoic acid, 2-phenylethyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Status: Active Update: 13-04-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/19730
Benzoic acid, 2-phenylethyl ester: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Other Safety InformationIMAP assessments - Benzoic acid, 2-phenylethyl ester: Human health tier I assessment
Hazard Classes and CategoriesAquatic Chronic 2 (17.3%)
Regulatorische Informationen
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsMembrane
Verwendung und Herstellung
Household ProductsInformation on 1 consumer products that contain Phenethyl Benzoate in the following categories is provided:；• Personal Care
Use ClassificationFragrance Ingredients
General Manufacturing InformationBenzoic acid, 2-phenylethyl ester: ACTIVE
Anwendungen
OccurrenceReported found in the essential oil from flowers of rose and orange, in bilberry, cinnamon leaf, cassia leaf, malay apple and sea buckthorn.
VerwendenPhenethyl Benzoate is a building block used in the synthetic preparation of esters using Bi(OTf)3 catalyzed acylation of alcohols with acid anhydrides.
Darstellung
synthetischeFrom phenethyl alcohol and benzoyl chloride in the presence of NaOH; from phenylethyl alcohol and methylbenzoate; by esterification of phenylethyl acohol with benzoic acid.
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