Basic information
- CAS
102-20-5- Standard SMILES
O=C(Cc1ccccc1)OCCc1ccccc1- InChIKey
ZOZIRNMDEZKZHM-UHFFFAOYSA-N- Molecular formula
- C16H16O2
- Average molar mass
- 240.3 g/mol
- Monoisotopic mass
- 240.11502975
Overview
Phenethyl phenylacetate is a member of benzenes.
Names & identifiers
- Preferred name
- Phenethyl phenylacetate
- IUPAC
- 2-phenylethyl 2-phenylacetate
- English name
- Phenethyl phenylacetate
- Molecular formula
- C16H16O2
- Molecular weight
- 240.3
Names & synonyms
Phenethyl phenylacetate2-Phenylethyl phenylacetateBenzeneacetic acid, 2-phenylethyl ester2-phenylethyl 2-phenylacetatePhenylethyl phenylacetatePhenylacetic acid, phenethyl esterACETIC ACID, PHENYL-, PHENETHYL ESTERBenzylcarbinyl alpha-toluatePhenethyl alpha-toluateBenzylcarbinyl phenylacetate2-Phenylethyl alpha-toluate2-Phenylethyl benzeneacetate
Show more names
PHENYL ETHYL PHENYL ACETATEphenethylFEMA 2866Phenethyl 2-phenylacetatePhenyl Ethyl PhenylBenzylcarbinyl a-toluateAI3-00817AI3 00817 AI300817Phenethylphenylacetatphenethylalpha-toluate
FEMA No. 2866NSC 6676AI3-20106.beta.-Phenylethyl phenylacetateDTXSID0044494Phenethyl .alpha.-toluateEINECS 203-013-1UNII-5J5OJ7GH15
Database identifiers
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 237
Experimental & physicochemical properties
FragrancesFragrance Ingredient (Phenethyl phenylacetate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.079-1.082
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble in water; soluble in oils
1 mL in 4 mL 90% ethanol (in ethanol)
Boiling Point
324.00 to 325.00 °C. @ 760.00 mm Hg
325 °C
Melting Point28 °C
Refractive Index1.545-1.551
Physical Description
Liquid
Solid
Colourless to slighty yellow liquid or crystalline mass; rose-hyacinth type odour
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 1.1% (21 of 1880) of reports.
H411 (96.8%): 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 1880 reports by companies from 7 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Benzeneacetic acid, 2-phenylethyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Benzeneacetic acid, 2-phenylethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzeneacetic 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: 12-01-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/12827
Phenylethyl phenylacetate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Benzeneacetic acid, 2-phenylethyl ester: Human health tier I assessment
Hazard Classes and CategoriesAquatic Chronic 2 (96.8%)
Safety data
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- AJ3255000
- hs_code
- 29163990
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
U.S. Production2023: 20,983 lb
Consumer UsesFragrance
Industry UsesFragrance
Household ProductsInformation on 17 consumer products that contain Phenethyl Phenylacetate in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information
All Other Chemical Product and Preparation Manufacturing
Benzeneacetic acid, 2-phenylethyl ester: ACTIVE
Applications
OccurrenceHas apparently not been reported to occur in nature.
Uses2-Phenylethyl 2-Phenylacetate is an antimicrobial spray applied freshening compounds for fabric.
UsesPhenethyl Phenylacetate is a flavoring agent that is a colorless or pale yellow liquid, with an odor resembling roses and hyacinth, which becomes solid at
Preparation methods
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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