Basic information
- CAS
87-22-9- Standard SMILES
O=C(OCCc1ccccc1)c1ccccc1O- InChIKey
YNMSDIQQNIRGDP-UHFFFAOYSA-N- Molecular formula
- C15H14O3
- Average molar mass
- 242.27 g/mol
- Monoisotopic mass
- 242.0942943
Overview
Phenethyl salicylate is a member of phenols and a benzoate ester. It is functionally related to a salicylic acid.
Names & identifiers
- Preferred name
- Phenethyl salicylate
- IUPAC
- 2-phenylethyl 2-hydroxybenzoate
- English name
- PHENETHYL SALICYLATE
- Molecular formula
- C15H14O3
- Molecular weight
- 242.27
Names & synonyms
Phenethyl salicylate87-22-92-Phenylethyl 2-hydroxybenzoatePhenylethyl salicylate2-Phenylethyl salicylateBENZOIC ACID, 2-HYDROXY-, 2-PHENYLETHYL ESTER6LDP0U8UB0FEMA No. 2868NSC-72035DTXSID0052592RefChem:172676DTXCID7031165
Show more names
PHENYL ETHYL SALICYLATEFEMA 2868PhenethylsalicylatPhenyl ethyl salicylPHENYLETHYLSALICYLAT2-Phenethyl salicylate
201-732-5phenethyl 2-hydroxybenzoateBenzylcarbinyl salicylatePhenylethyl salicyalteSalicylic acid, phenethyl esterUNII-6LDP0U8UB0MFCD00020036Benzylcarbinyl 2-hydroxybenzoate
Database identifiers
- CAS
87-22-9- PubChem CID
- 62332
- DTXSID
DTXSID0052592- ChEMBL
CHEMBL3730787- ChEBI
CHEBI:173744- UNII
- 6LDP0U8UB0
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 258
Experimental & physicochemical properties
FragrancesFragrance Ingredient (Phenethyl salicylate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water, glycerol, glycols; soluble in organic solvents, oils
soluble (1 g in 20 ml of 95% ethanol) (in ethanol)
Boiling Point
370.00 °C. @ 760.00 mm Hg
190 °C (5 mm Hg)
Melting Point44 °C
Physical Description
Solid
white granular crystals with a faint, balsamic, floral odour
Physicochemical properties
- Melting point
- 39 · 39-41 °C(lit.)
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
H411 (97.2%): 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 1663 reports by companies from 9 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Benzoic acid, 2-hydroxy-, 2-phenylethyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
REACH registered substance: Phenethyl salicylate (EC: 201-732-5)
Benzoic acid, 2-hydroxy-, 2-phenylethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAquatic Chronic 2 (97.2%)
Safety data
- wgk
- 2
- tsca
- TSCA listed
- hs_code
- 2918.23.5000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationBenzoic acid, 2-hydroxy-, 2-phenylethyl ester: ACTIVE
Applications
UsesPHENETHYL SALICYLATE is a permitted edible flavoring agent as specified in GB 2760-96. It is mainly used in the formulation of peach, apricot, and honey flavorings. It is also used as a flavor harmonizer and fixative.
Preparation methods
PreparationFrom phenethyl alcohol and methylsalicylate by interchange; also by esterification of phenethyl alcohol with salicylic acid.
Upstream & downstream products
Upstream raw materials
Suppliers79 total
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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