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Basic information
- CAS
94-47-3- Standard SMILES
O=C(OCCc1ccccc1)c1ccccc1- InChIKey
OSORMYZMWHVFOZ-UHFFFAOYSA-N- Molecular formula
- C15H14O2
- Average molar mass
- 226.27 g/mol
- Monoisotopic mass
- 226.09937969
Names & identifiers
- Preferred name
- Phenethyl Benzoate
- IUPAC
- 2-phenylethyl benzoate
- English name
- FEMA 2860
- Molecular formula
- C15H14O2
- Molecular weight
- 226.27
Names & synonyms
Phenethyl benzoate2-Phenylethyl benzoate94-47-3Phenylethyl benzoateBenzoic acid, 2-phenylethyl esterBenzylcarbinyl benzoatePhenethylbenzoatePhenethyl alcohol, benzoateBENZOIC ACID, PHENETHYL ESTERBenzyl carbinyl benzoateFEMA No. 2860.beta.-Phenethyl benzoate
Show more names
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
Database identifiers
- CAS
94-47-3- PubChem CID
- 7194
- DTXSID
DTXSID9047590- ChEMBL
CHEMBL2252208- ChEBI
CHEBI:156233- UNII
- 0C143929GK
- EC Number
- 202-336-5
- Nikkaji
- J16.833E
Properties
Computed structural propertiesFilling in
- XLogP
- 4
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 225
Experimental & physicochemical properties
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
Physicochemical properties
- Boiling point
- 182 °C12 · 182 °C12 mm Hg(lit.)
- Density
- 1.093 g/mL · 1.093 g/mL at 25 °C(lit.)
- vapor pressure
- 0.015 Pa · 0.015Pa at 25℃
- refractive index
- 20 · n20/D 1.56(lit.)
- FEMA
- 2860 · 2860 | PHENETHYL BENZOATE
- FLAVIS Number
- 9.774 · 09.774 | Phenethyl benzoate
- Flash point
- 230 °F · >230 °F
- solubility
- Insoluble in water, soluble in alcohol and oils.
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
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.
Hazard information
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%)
Regulatory information
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
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
Applications
OccurrenceReported found in the essential oil from flowers of rose and orange, in bilberry, cinnamon leaf, cassia leaf, malay apple and sea buckthorn.
UsesPhenethyl Benzoate is a building block used in the synthetic preparation of esters using Bi(OTf)3 catalyzed acylation of alcohols with acid anhydrides.
Preparation methods
PreparationFrom phenethyl alcohol and benzoyl chloride in the presence of NaOH; from phenylethyl alcohol and methylbenzoate; by esterification of phenylethyl acohol with benzoic acid.
Upstream & downstream products
Upstream raw materials
Suppliers61 total
Related reactions
11 records
Compound notes
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