Ethyl octanoate (HCID 7799)

Namen und Bezeichner

Bevorzugter Name: Ethyl octanoate
IUPAC: ethyl octanoate
Lokaler Name: Ethyloctanoat
Englischer Name: Ethyl caprylate
Summenformel: C10H20O2
Molmasse: 172.26

Namen und Synonyme

ETHYL OCTANOATEEthyl caprylate106-32-1Ethyl n-octanoateOctanoic acid, ethyl esterCaprylic acid ethyl esterEthyl octoateFEMA No. 2449DTXSID805154281C5MOP582NSC-8898DTXCID9030094

Weitere Namen anzeigen

Octanoic acid ethylEtheyl OctanoatFEMA 2449Ethyl carprylateEthyloctanoat

CHEBI:87426RefChem:139025203-385-5octanoic acid ethyl esterEthyl octylateNSC 8898EINECS 203-385-5MFCD00009552

Datenbank-Bezeichner

CAS: 106-32-1
PubChem CID: 7799
DTXSID: DTXSID8051542
ChEMBL: CHEMBL4633100
ChEBI: CHEBI:87426
UNII: 81C5MOP582
EC Number: 203-385-5
Nikkaji: J2.857F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,5
Polarare Oberfläche (TPSA): 26,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 8
Schwere Atome: 12
Formalladung: 0
Komplexität: 110

Experimentelle und physikochemische Eigenschaften

Density0.865-0.868

Solubility · 3 Einträge

0.0701 mg/mL at 25 °C

Soluble in most fixed oils, slightly soluble in propylene glycol, insoluble in water and glycerol

1ml in 4ml 70% ethanol (in ethanol)

Boiling Point · 2 Einträge

206.00 to 208.00 °C. @ 760.00 mm Hg

209 °C

Melting Point-43.1 °C

Refractive Index1.417-1.419

Physical Description · 2 Einträge

Liquid

Colourless liquid with a wine, brandy, fruity floral odour

Physikochemische Eigenschaften

Schmelzpunkt: -48 · -48--47 °C (lit.)
Siedepunkt: 206 · 206-208 °C (lit.)
Dichte: 0.867 g/mL · 0.867 g/mL at 20 °C (lit.)
Dampfdruck: 0.02 mm · 0.02 mm Hg ( 25 °C)
Brechungsindex: 20 · n20/D 1.417(lit.)
FEMA: 2449 · 2449 | ETHYL OCTANOATE
Flammpunkt: 167 °F · 167 °F
storage temp.: 30 °C · Store below +30°C.
Löslichkeit: 1 ml/4ml, · ethanol: soluble1ml/4ml, clear, colorless (70% ethanol)
Aggregatzustand: Liquid
Farbe: Clear colorless
Geruch (Odor): 100 % · at 100.00 %. fruity wine waxy sweet apricot banana brandy pear
Geruchsart: waxy
Biologische Quelle: synthetic
Explosionsgrenze: 0.7 % · 0.7%(V)
Wasserlöslichkeit: insoluble
Merck: 14 · 14,3778
JECFA Number: 33 · 33
BRN: 1754470 · 1754470
Henry's Law Constant: 1.7 · 1.7×10-2 mol/(m3Pa) at 25℃, Plyasunov et al. (2004)
Kosmetik-Inhaltsstoffe Funktionen: PERFUMING
InChI: 1S/C10H20O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3
InChIKey: YYZUSRORWSJGET-UHFFFAOYSA-N
SMILES: CCCCCCCC(=O)OCC
LogP: 4.47 at · 4.47 at 22.7℃
CAS Datenbank: 106 · 106-32-1(CAS DataBase Reference)
NIST chemische Informationen: Octanoic acid, ethyl ester(106-32-1)
EPA chemische Informationen: Ethyl octanoate (106-32-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 3 Einträge

This chemical does not meet GHS hazard criteria for 91.9% (1639 of 1784) of all reports.

Not Classified；Reported as not meeting GHS hazard criteria by 1639 of 1784 companies (only 8.1% companies provided GHS information). For more detailed information, please visit ECHA C&L website.

Aggregated GHS information provided per 1784 reports by companies from 3 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 1639 of 1784 reports by companies.；There are 2 notifications provided by 145 of 1784 reports by companies with hazard statement code(s).；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 · 3 Einträge

Chemical: Octanoic acid, ethyl ester

Status: Active Update: 11-01-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/23963

Ethyl caprylate: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Octanoic acid, ethyl ester: Human health tier I assessment；Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment

Hazard Classes and CategoriesNot Classified

Regulatorische Informationen

Regulatory Information · 3 Einträge

Chemical: Octanoic acid, ethyl ester

Status: Active Update: 11-01-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/23963

Ethyl caprylate: Does not have an individual approval but may be used under an appropriate group standard

Sicherheitsdaten

wgk: 2
tsca: TSCA listed
hs_code: 29159080
RTECS-Nr.: RH0680000
risk_code: 38
Toxizität: LD50 orally in rats: 25,960 mg/kg, P. M. Jenner et al., Food Cosmet. Toxicol. 2, 327 (1964)
hazard_code: Xi
safety_code: 26-36
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Aquatic Chronic 2
Selbstentzündungstemperatur: 325 °C

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsExtracellular；Membrane

Verwendung und Herstellung

Household ProductsInformation on 4 consumer products that contain Ethyl Octanoate in the following categories is provided:；• Auto Products；• Inside the Home

Use Classification · 4 Einträge

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing InformationOctanoic acid, ethyl ester: ACTIVE

Anwendungen · 2 Einträge

BeschreibungEthyl caprylate (also known as ethyl octanoate) is a fatty acid ester formed from caprylic acid and ethanol. It is a natural fruit flavoring agent. It is usually included in the alcohol beverage. Among the main flavoring components of None-flavor liquor, the absolute content of ethyl caprylate is not high but its flavoring contributions is higher than ethyl acetate, ethyl lactate, and ethyl butyrate, only lower than ethyl caproate. Only small amount of ethyl caprylate could produce obvious fruit aroma in Nong-flavor liquor. However, excessive content of ethyl caprylate would inhibit the performance of other flavoring components.

OccurrenceReported found in apple, apricot, orange juice, grapefruit juice, guava, pineapple, cheddar cheese, other cheeses, butter, beer, cognac, rum, whiskey, cider, grape wines, cocoa, coconut meat, passion fruit, mango, pawpaw and mastic gum leaf oil.

Darstellung

synthetischeUsually prepared by esterification of caprylic acid with ethyl alcohol and sulfuric acid as catalyst; also by alcoholysis of coconut oil in the presence of HCl.