Grundinformationen
- Standard-SMILES
CCCCCC(=O)OCC- InChIKey
SHZIWNPUGXLXDT-UHFFFAOYSA-N- Summenformel
- C8H16O2
- Durchschnittliche Molmasse
- 144,21 g/mol
- Monoisotopische Masse
- 144,11502975
Namen und Bezeichner
- Bevorzugter Name
- Ethyl hexanoate
- IUPAC
- ethyl hexanoate
- Lokaler Name
- Ethylhexanoat
- Englischer Name
- Ethyl Hexanoate
- Summenformel
- C8H16O2
- Molmasse
- 144.21
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
123-66-0- PubChem CID
- 31265
- DTXSID
DTXSID3021980- ChEBI
CHEBI:86055- UNII
- FLO6YR1SHT
- EC Number
- 204-640-3
- Nikkaji
- J2.500C
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,4
- Polarare Oberfläche (TPSA)
- 26,3 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 6
- Schwere Atome
- 10
- Formalladung
- 0
- Komplexität
- 89
Experimentelle und physikochemische Eigenschaften
Solubility
0.629 mg/mL at 25 °C
Soluble in most fixed oils and in propylene glycol, insoluble in water and glycerol
1ml in 2ml 70% ethanol (in ethanol)
Boiling Point
166.00 to 168.00 °C. @ 760.00 mm Hg
166 °C
Physical Description
CBI; Liquid
Colorless to yellowish liquid with a pleasant odor; [Merck Index] Colorless liquid; [Alfa Aesar MSDS]
Liquid
Colourless liquid with a wine-like odour
Kovats Retention Index
976;980;981;979;981;981;985;979;980;980;1011;982;993;979;982.9;982;982;983;986;990
998.4;998;999;1000;1001;997;996;996;994;994;996;998;996;1010;1000;1000;1000;1000;1002;996
1238;1242;1232;1244;1251;1240;1240;1240;1246;1236;1248;1237;1239;1236;1230;1234;1227;1247;1253;1230
Physikochemische Eigenschaften
- Schmelzpunkt
- -67 °C · -67°C
- Siedepunkt
- 168 °C · 168 °C (lit.)
- Dichte
- 0.869 g/mL · 0.869 g/mL at 25 °C (lit.)
- Dampfdichte
- 5 · 5 (vs air)
- Dampfdruck
- 4 hPa · 4hPa at 25℃
- FEMA
- 2439 · 2439 | ETHYL HEXANOATE
- Brechungsindex
- 20 · n20/D 1.407
- Flammpunkt
- 121 °F · 121 °F
- storage temp.
- Flammables area
- Löslichkeit
- 0.63 g/l · 0.63g/l
- Aggregatzustand
- Liquid
- Farbe
- Clear colorless
- Geruch (Odor)
- 1 % · at 1.00 % in dipropylene glycol. sweet fruity pineapple waxy green banana
- Geruchsart
- fruity
- Biologische Quelle
- synthetic
- Explosionsgrenze
- 0.9 % · 0.9%(V)
- Wasserlöslichkeit
- INSOLUBLE
- JECFA Number
- 31 · 31
- Merck
- 14 · 14,3777
- BRN
- 1701293 · 1701293
- Henry's Law Constant
- 1.9 · 1.9×10-2 mol/(m3Pa) at 25℃, Plyasunov et al. (2004)
- Dielectric constant
- 4.57 · 4.5700000000000003
- Kosmetik-Inhaltsstoffe Funktionen
- PERFUMING
- InChI
- 1S/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3
- InChIKey
- SHZIWNPUGXLXDT-UHFFFAOYSA-N
- SMILES
- CCCCCC(=O)OCC
- LogP
- 2.96 at · 2.96 at 22.4℃
- CAS Datenbank
- 123 · 123-66-0(CAS DataBase Reference)
- NIST chemische Informationen
- Hexanoic acid, ethyl ester(123-66-0)
- EPA chemische Informationen
- Ethyl hexanoate (123-66-0)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H226 (> 99.9%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1742 reports by companies from 7 notifications to the ECHA C&L Inventory.;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.
Gefahrenhinweise
Regulatory Information
Chemical: Hexanoic acid, ethyl ester
Hexanoic acid, ethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Hexanoic 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)
2004/129/EC
Status: Active Update: 22-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/21457
Ethyl hexanoate: Does not have an individual approval but may be used under an appropriate group standard
The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
Hazard Classes and Categories
Flam. Liq. 3 (> 99.9%)
Flammable liquids - Category 3;Hazardous to the aquatic environment (Acute) - Category 2;Hazardous to the aquatic environment (Long-term) - Category 2
Flammable agents - 2nd degree
Toxikologische Informationen
Regulatorische Informationen
Regulatory Information
Chemical: Hexanoic acid, ethyl ester
Hexanoic acid, ethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Hexanoic 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)
2004/129/EC
Status: Active Update: 22-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/21457
Ethyl hexanoate: Does not have an individual approval but may be used under an appropriate group standard
The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
Sicherheitsdaten
- wgk
- 1
- tsca
- TSCA listed
- ridadr
- UN 3272 3/PG 3
- hs_code
- 29159000
- RTECS-Nr.
- MO7735000
- risk_code
- 10-36/37/38-R36/37/38-R10
- Toxizität
- Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits exceeded 5 g/kg (Moreno, 1975).
- hazard_code
- Xi
- safety_code
- 16-26-36-S36-S26-S16
- hazard_class
- 3
- packing_group
- III
- Speicherklasse
- 3 - Flammable liquids
- Hazard Classifications
- Flam. Liq. 3
Chemie und Industrie
Pharmakologische Informationen
Verwendung und Herstellung
Uses
Used to make artificial fruit flavors; [Merck Index] Used as a flavoring agent; [FDA] Used to flavor animal feeds; [ExPub: EFSA - FEEDAP] Permitted for use as an inert ingredient in non-food pesticide products; [EPA]
Farming (Feed Additives) [Category: Industry]
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 Information
Plastics Material and Resin Manufacturing;All Other Chemical Product and Preparation Manufacturing;Soap, Cleaning Compound, and Toilet Preparation Manufacturing
Hexanoic acid, ethyl ester: ACTIVE
Anwendungen
OccurrenceReported found in strawberry, rum, bourbon, cocoa, kiwi fruit, black currant, apple, orange and grapefruit juice, guava, Vitis vinifera, pineapple, strawberry jam, clove bud, cheeses, cognac, whiskies, grape wines, passion fruit juice, mango, fruit brandies, figs, corn oil, mountain papaya, pawpaw and mastic gum leaf oil.
VerwendenEthyl hexanoate may be used as an analytical reference standard for the determination of the analyte in wine and beer samples by chromatography based techniques.
Darstellung
synthetischeBy esterification of caproic acid with ethyl alcohol in the presence of concentrated H2SO4 or HCl
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Nachgelagerte Produkte
Anbieter50 Anbieter
Ergänzende Hinweise
DefinitionChEBI: A fatty acid ethyl ester obtained by the formal condensation of hexanoic acid with ethanol.
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