Grundinformationen
- Standard-SMILES
CCOC(=O)c1ccccc1O- InChIKey
GYCKQBWUSACYIF-UHFFFAOYSA-N- Summenformel
- C9H10O3
- Durchschnittliche Molmasse
- 166,17 g/mol
- Monoisotopische Masse
- 166,06299418
Überblick
Ethyl salicylate is a hydroxybenzoic acid.
Namen und Bezeichner
- Bevorzugter Name
- Ethyl Salicylate
- IUPAC
- ethyl 2-hydroxybenzoate
- Lokaler Name
- Salicylsäure-ethylester
- Englischer Name
- ethyl salicylate
- Summenformel
- C9H10O3
- Molmasse
- 166.17
Namen und Synonyme
Ethyl salicylateETHYL 2-HYDROXYBENZOATE118-61-6Sal ethylMesotolSalicylic etherSalotanEthyl o-hydroxybenzoateBenzoic acid, 2-hydroxy-, ethyl esterSalicylic acid, ethyl esterSalicylic ethyl esterSal ether
Weitere Namen anzeigen
FEMA 2458Ethyl salicyclatesalethylEthyl Liusalicylicether
Salicyclic acid, ethyl esterFEMA No. 2458DTXSID1021958555U6TZ2MVNSC-8209DTXCID601958RefChem:596399204-265-5
Datenbank-Bezeichner
- CAS
118-61-6、1321-50-2- PubChem CID
- 8365
- DTXSID
DTXSID1021958- ChEMBL
CHEMBL2251610- ChEBI
CHEBI:88839- UNII
- 555U6TZ2MV
- EC Number
- 204-265-5
- Nikkaji
- J5.527A
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3
- Polarare Oberfläche (TPSA)
- 46,5 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 12
- Formalladung
- 0
- Komplexität
- 156
Experimentelle und physikochemische Eigenschaften
Chemical ClassesOther Classes -> Esters, Other
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Ethyl salicylate) -> IFRA transparency List
LogP
2.95
2.23
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.125-1.131
Flavoring AgentsEU Flavoring substances
Solubility
slightly soluble in water, glycerol; soluble in organic solvents, oils
miscible at room temperature (in ethanol)
Boiling Point
233.00 to 235.00 °C. @ 760.00 mm Hg
234 °C
Melting Point1.3 °C
Refractive Index1.518-1.525
Physical Description
Clear colorless to very light yellow liquid with a pleasant odor like wintergreen; [Merck Index] Colorless liquid; [Alfa Aesar MSDS]
Liquid
colourless to pale yellow liquid with a spicy, anisic, wintergreen-like odour
Physikochemische Eigenschaften
- Schmelzpunkt
- 1 °C · 1 °C (lit.)
- Siedepunkt
- 234 °C · 234 °C (lit.)
- Dichte
- 1.131 g/mL · 1.131 g/mL at 25 °C (lit.)
- Dampfdruck
- 0.05 mm · 0.05 mm Hg ( 25 °C)
- Brechungsindex
- 20 · n20/D 1.522(lit.)
- FEMA
- 2458 · 2458 | ETHYL SALICYLATE
- Flammpunkt
- 225 °F · 225 °F
- storage temp.
- 30 °C · Store below +30°C.
- Löslichkeit
- 0.25 g/l · 0.25g/l
- pka
- 9.93 · 9.93±0.10(Predicted)
- Aggregatzustand
- Liquid
- Farbe
- Clear colorless to pale yellow
- Geruch (Odor)
- 100 % · at 100.00 %. sweet wintergreen mint floral spicy balsam
- Geruchsart
- minty
- Biologische Quelle
- synthetic
- Explosionsgrenze
- 1.1 % · 1.1%(V)
- Wasserlöslichkeit
- slightly soluble
- Merck
- 14 · 14,3850
- JECFA Number
- 900 · 900
- BRN
- 907659 · 907659
- Dielectric constant
- 8.6 · 8.6(21℃)
- Major Application
- flavors and fragrances
- Kosmetik-Inhaltsstoffe Funktionen
- PERFUMING
- InChI
- 1S/C9H10O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6,10H,2H2,1H3
- InChIKey
- GYCKQBWUSACYIF-UHFFFAOYSA-N
- SMILES
- CCOC(=O)c1ccccc1O
- LogP
- 3.07 at · 3.07 at 21.9℃
- CAS Datenbank
- 118 · 118-61-6(CAS DataBase Reference)
- NIST chemische Informationen
- 2 · Benzoic acid, 2-hydroxy-, ethyl ester(118-61-6)
- EPA chemische Informationen
- Ethyl salicylate (118-61-6)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1680 reports by companies from 7 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Regulatory Information
Chemical: Benzoic acid, 2-hydroxy-, ethyl ester
Regulation (EC) No 1831/2003 (amended)
Status: Active Update: 23-01-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/25212
Ethyl salicylate: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
A moderate skin irritant; [RTECS] Causes erythema after topical application as an aerosol; found in blood. [ChemIDplus] Safe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; Harmful by ingestion; [Alfa Aesar MSDS] See Methyl salicylate and Phenyl salicylate.
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Sicherheitsdaten
- wgk
- 1
- tsca
- TSCA listed
- hs_code
- 29182390
- RTECS-Nr.
- VO3000000
- risk_code
- 22-36/38-52/53
- Toxizität
- LD50 orally in Rabbit: 1320 mg/kg LD50 dermal Rabbit > 5000 mg/kg
- hazard_code
- Xn,Xi
- safety_code
- 26-36
- Speicherklasse
- 10 - Combustible liquids
- Hazard Classifications
- Acute Tox. 4 Oral
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsMembrane
Verwendung und Herstellung
UsesUsed as a fragrance (cosmetics and household products); [Merck Index] Used as a flavoring agent; [FDA] Used to flavor animal feeds; [ExPub: EFSA - FEEDAP]
Household ProductsInformation on 4 consumer products that contain Ethyl Salicylate 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 InformationBenzoic acid, 2-hydroxy-, ethyl ester: ACTIVE
Anwendungen
BeschreibungEthyl 2-hydroxdybenzoate is also known as Ethyl salicylate, which a kind of ester formed through the condensation between salicylic acid and ethanol. It can be used as a perfumery, artificial essence flavoring agent and used in cosmetics. It can also be used as analgesics, anti-inflammatory and antipyretic agents.
OccurrenceReported found in raspberry, tomato, currants, rum, whiskey, red wine, plum brandy, Cape gooseberry, Feijoa fruit, papaya and scotch.
Darstellung
synthetischeEthyl 2-hydroxybenzoate is prepared by esterification of salicylic acid with ethyl alcohol and concentrated H2SO4 at 100°C in the presence of aluminum sulfate; by heating to the boil an alkaline solution of salicylic acid and ethyl p-toluenesulfonate.
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