Grundinformationen
- Standard-SMILES
CCOC(=O)c1ccccc1- InChIKey
MTZQAGJQAFMTAQ-UHFFFAOYSA-N- Summenformel
- C9H10O2
- Durchschnittliche Molmasse
- 150,17 g/mol
- Monoisotopische Masse
- 150,06807956
Überblick
Ethyl benzoate is a benzoate ester obtained by condensation of benzoic acid and ethanol. It is a volatile oil component found in ripe kiwifruit, cranberry juice, and palm kernel oil. It has a role as a volatile oil component, a flavouring agent and a fragrance. It is an ethyl ester and a benzoate ester.
Namen und Bezeichner
- Bevorzugter Name
- Ethyl benzoate
- IUPAC
- ethyl benzoate
- Lokaler Name
- Ethylbenzoat
- Englischer Name
- Ethyl benzoate
- Summenformel
- C9H10O2
- Molmasse
- 150.17
Namen und Synonyme
ETHYL BENZOATE93-89-0Benzoic etherEthyl benzenecarboxylateBenzoic Acid Ethyl EsterBenzoyl ethyl etherEthylester kyseliny benzooveFEMA No. 2422Ethyl benzoate (natural)DTXSID3038696NSC 8884EINECS 202-284-3
Weitere Namen anzeigen
FEMA 2422ManufactureEthylbenzoatNat.Ethyl benzoateBenzoic acid ethylBenxoicacidethylesterETHYL BENZOATE FOR SYNTHESIS 1 LEthyl benzoate, Standard for GC,>99.5%(GC)
UNII-J115BRJ15HJ115BRJ15HAI3-01352NSC-8884DTXCID1018696CHEBI:156074EC 202-284-3RefChem:5808
Datenbank-Bezeichner
- CAS
93-89-0- PubChem CID
- 7165
- DTXSID
DTXSID3038696- ChEMBL
CHEMBL510714- ChEBI
CHEBI:156074- UNII
- J115BRJ15H
- EC Number
- 202-284-3
- Nikkaji
- J3.220D
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,6
- Polarare Oberfläche (TPSA)
- 26,3 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 11
- Formalladung
- 0
- Komplexität
- 126
Experimentelle und physikochemische Eigenschaften
Chemical ClassesOther Classes -> Esters, Other
Cosmetics
Cosmetic ingredients (Ethyl Benzoate) -> CIR (Cosmetic Ingredient Review)
Preservative
SpringerMaterials PropertiesAcentric factor
FragrancesFragrance Ingredient (Ethyl benzoate) -> IFRA transparency List
LogP2.64
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density
1.043-1.050
1.048 @ 20°C
Flavoring AgentsEU Flavoring substances
Solubility
0.72 mg/mL at 25 °C
insoluble in water, glycerol; soluble in organic solvents, oils
miscible at room temperature (in ethanol)
Boiling Point
75.50 °C. @ 760.00 mm Hg
212 °C
213.4 °C @760 [mm Hg]
Melting Point-34 °C
Vapor Pressure
0.26 [mmHg]
1 [mm Hg] @44 °C
Physikochemische Eigenschaften
- Schmelzpunkt
- -34 °C · -34 °C
- Siedepunkt
- 212 °C · 212 °C(lit.)
- Dichte
- 1.045 g/mL · 1.045 g/mL at 25 °C(lit.)
- Dampfdichte
- 5.17 · 5.17 (vs air)
- Dampfdruck
- 1 mm · 1 mm Hg ( 44 °C)
- Brechungsindex
- 20 · n20/D 1.504(lit.)
- FEMA
- 2422 · 2422 | ETHYL BENZOATE
- Flammpunkt
- 184 °F · 184 °F
- storage temp.
- 30 °C · Store below +30°C.
- Löslichkeit
- 0.5 g/l · 0.5g/l
- Aggregatzustand
- Liquid
- Farbe
- Clear colorless to pale yellow
- Geruch (Odor)
- 100 % · at 100.00 %. fruity dry musty sweet wintergreen
- Geruchsart
- minty
- Biologische Quelle
- synthetic
- Explosionsgrenze
- 1 % · 1%(V)
- Wasserlöslichkeit
- INSOLUBLE
- Spezifische Wärmekapazität
- 1.64 J/ · Cp(liquid): 1.64 J/(g·K), at 25℃
- JECFA Number
- 852 · 852
- Merck
- 14 · 14,3766
- BRN
- 1908172 · 1908172
- Henry's Law Constant
- 1.7 · 1.7×10-1 mol/(m3Pa) at 25℃, Brockbank (2013)
- Dielectric constant
- 6 · 6.0(20℃)
- Stabilität
- Stable. Combustible. Incompatible with strong oxidizing agents.
- Major Application
- cleaning productscosmeticsflavors and fragrancesfood and beveragespersonal care
- Kosmetik-Inhaltsstoffe Funktionen
- FRAGRANCEPRESERVATIVE
- InChI
- 1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
- InChIKey
- MTZQAGJQAFMTAQ-UHFFFAOYSA-N
- SMILES
- CCOC(=O)c1ccccc1
- LogP
- 2.59 at · 2.59 at 23℃
- CAS Datenbank
- 93 · 93-89-0(CAS DataBase Reference)
- NIST chemische Informationen
- Benzoic acid, ethyl ester(93-89-0)
- EPA chemische Informationen
- Benzoic acid, ethyl ester (93-89-0)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 94% (1729 of 1839) of all reports.
Not Classified
Aggregated GHS information provided per 1839 reports by companies from 9 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Regulatory Information
Chemical: Benzoic acid, ethyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Benzoic acid, ethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzoic acid, ethyl 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: 06-02-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/16489
Ethyl benzoate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Benzoic acid, ethyl ester: Environment tier I assessment
Hazards SummaryA skin and eye irritant; [eChemPortal: ERMA] May cause irritation; [MSDSonline]
Hazard Classes and CategoriesNot Classified
Sicherheit und Schutzausrüstung
Protective Action Criteria (PAC)
6.3 [mg/m3]
69 [mg/m3]
420 [mg/m3]
Toxikologische Informationen
Toxicity SummarySafe in the present practices of use and concentration. Ingredient, concentration, and use information are available in documents discoverable at https://cir-reports.cir-safety.org
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
Sicherheitsdaten
- wgk
- 1
- tsca
- TSCA listed
- ridadr
- UN 3082 9 / PGIII
- hs_code
- 29163100
- RTECS-Nr.
- DH0200000
- risk_code
- 51/53
- Toxizität
- LD50 orally in rats: 6.48 g/kg, Smyth et al., Arch. Ind. Hyg. Occup. Med. 10, 61 (1954)
- hazard_code
- N
- safety_code
- 24/25-61
- Speicherklasse
- 10 - Combustible liquids
- Selbstentzündungstemperatur
- 914 °F
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsMembrane
Verwendung und Herstellung
Uses
CIR ingredient: Ethyl Benzoate
Used in flavors, perfumes, and solvents for lacquers, cellulose derivatives, and resins; [Hawley]
Painting (Solvents) [Category: Paint]
U.S. Production2023: <75,000 lb
Consumer UsesFragrance
Household ProductsInformation on 3 consumer products that contain Ethyl Benzoate 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
Cosmetics -> Preservative
General Manufacturing InformationBenzoic acid, ethyl ester: ACTIVE
Anwendungen
BeschreibungEthyl benzoate, C9H10O2, is the ester formed by the condensation of benzoic acid and ethanol. It is a colorless liquid that is almost insoluble in water, but miscible with most organic solvents. As with many volatile esters, ethyl benzoate has a pleasant odor which could be described similar to wintergreen mint. It is a component of some artificial fruit flavors.
OccurrenceReported found in volatiles from hard, mature peaches, pineapple and currant. Also reported found in apple juice, banana, guava, cranberry, raspberry, sweet cherry, Parmesan cheese, butter, milk, white wine, red wine, cider, whiskies, cocoa, black tea, fresh plum, apple brandy, cherry brandy, Bourbon vanilla, naranjilla fruit, ceriman or pinanona, pimento berry, olive and passion fruit.
VerwendenEthyl Benzoate acts as an aroma and flavour compound due to the volatile ester group in its structure. In perfumery under the name Essence de Niobe; in manufacture of Peau d'Espagne; artificial fruit essence.
Darstellung
synthetischeBy esterification of ethyl alcohol and benzoic acid in the presence of anhydrous aluminum sulfate and a trace of sulfuric acid; by transesterification of methyl benzoate with ethanol in the presence of potassium ethylate
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Ergänzende Hinweise
DefinitionChEBI: Ethyl benzoate is a benzoate ester obtained by condensation of benzoic acid and ethanol. It is a volatile oil component found in ripe kiwifruit, cranberry juice, and palm kernel oil. It has a role as a flavouring agent, a fragrance and a volatile oil component. It is a benzoate ester and an ethyl ester.
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