Ethylhexanoat

Ethyl hexanoate

HCID 31265CAS 123-66-0

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

ETHYL HEXANOATEEthyl caproate123-66-0Hexanoic acid, ethyl esterHexanoic Acid Ethyl EsterEthyl hexoateEthyl hexanoate (caproate)FEMA No. 2439DTXSID3021980FLO6YR1SHTNSC-8882DTXCID301980
Weitere Namen anzeigen
2-ETHYLHEXANOATEFEMA 2439Ethyl butyl acetateETHYL N-CAPROATEETHYL CAPROATE NATURALEthyl hexyl
CHEBI:86055RefChem:138945204-640-3Capronic ether absoluteEthyl n-hexanoateAcetic acid, butyl-, ethyl esterethyl capronaten-Caproic acid ethyl ester

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

Experimentelle und physikochemische Eigenschaften

Density0.867-0.871
Solubility · 3 Einträge

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 · 2 Einträge

166.00 to 168.00 °C. @ 760.00 mm Hg

166 °C

Melting Point-67.5 °C
Vapor Pressure1.56 [mmHg]
Refractive Index1.406-1.409

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

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

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 · 6 Einträge

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.)

Other Safety InformationIMAP assessments - Hexanoic acid, ethyl ester: Human health tier I assessment;Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazards SummaryA moderate skin irritant; [RTECS] Safe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; [Alfa Aesar MSDS]
Hazard Classes and Categories · 3 Einträge

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

Adverse EffectsNeurotoxin - Acute solvent syndrome

Regulatorische Informationen

Regulatory Information · 6 Einträge

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

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsExtracellular;Membrane

Verwendung und Herstellung

Uses · 2 Einträge

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]

U.S. Production2023: 7,000,000 - <8,500,000 lb;2022: 8,500,000 - <10,000,000 lb;2021: 8,500,000 - <10,000,000 lb;2020: 8,500,000 - <10,000,000 lb
Consumer UsesFragrance
Industry UsesFragrance
Household ProductsInformation on 36 consumer products that contain Ethyl Hexanoate in the following categories is provided:;• Auto Products;• Commercial / Institutional;• 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

Anwendungen · 2 Einträge

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

Anbieter50 Anbieter

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]

Ergänzende Hinweise

DefinitionChEBI: A fatty acid ethyl ester obtained by the formal condensation of hexanoic acid with ethanol.

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