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HCID 7945Erstellt: 25. Oktober 2026

Ethylisovalerat

ETHYL 3-METHYLBUTANOATE · Ethyl 3-methylbutyrate · 3-Methylbutanoic acid ethyl ester · FEMA 2463 · ETHYL ISOPENTANOATE · Butanoicacid,3-methyl-,ethylester · ETHYLISOVALERIANAT · ISOVALERIC ACID ETHYL ESTER

https://huagongshe.com/de/chemical/7945

Molekülstruktur von Ethylisovalerat

Identifikatoren & physikalische Daten

CAS No.108-64-5
SummenformelC7H14O2
Durchschnittliche Molmasse130,18 g/mol
Monoisotopische Masse130,09937969 g/mol
SMILESCCOC(=O)CC(C)C
InChIKeyPPXUHEORWJQRHJ-UHFFFAOYSA-N
PubChem CID7945
ChEMBLCHEMBL3183097
ChEBICHEBI:31571
EC No.203-602-3
DTXSIDDTXSID3047057
Lokaler NameEthylisovalerat

Chemische & physikalische Eigenschaften

XLogP1,7
Polarare Oberfläche (TPSA)26,3
H-Brücken-Donoren0
H-Brücken-Akzeptoren2
Frei drehbare Bindungen4
Schwere Atome9
Formalladung0
Komplexität86,9
LipideFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
SpringerMaterials PropertiesBoiling point
DuftstoffeFragrance Ingredient (Ethyl isovalerate) -> IFRA transparency List
LebensmittelzusatzstoffeFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Dichte0.862-0.8660.864 g/mL at 25 °C (lit.)
AromastoffeEU Flavoring substances
Löslichkeit2 mg/mL at 20 °Csoluble in propylene glycol, 1 ml in 350 ml watermiscible with alcohol, most fixed oils(in ethanol)2.00g/l1.76g/L at 20℃
Siedepunkt131.00 to 133.00 °C. @ 760.00 mm Hg135 °C131-133 °C (lit.)
Schmelzpunkt-99.3 °C-99 °C (lit.)
Brechungsindex1.395-1.399n20/D 1.396(lit.)
Physical DescriptionEthyl isovalerate appears as a colorless oily liquid with a strong odor similar to apples. Less dense than water. Vapors heavier than air. May mildly irritate skin and eyes.colourless liquid/strong, fruity, vinous, apple-like odour on dilution
Dampfdruck7.5 mm Hg ( 20 °C)
FEMA2463 | ETHYL ISOVALERATE
Flammpunkt80 °F
LagerbedingungenFlammables area
AggregatzustandLiquid
FarbeClear colorless to pale yellow
Geruchat 10.00 % in dipropylene glycol. fruity sweet apple pineapple tutti frutti
Geruchsartfruity
Biologische Quellesynthetic
Geruchsschwelle0.000013ppm
Merck14,3816
JECFA Number196
BRN1744677
Henry-Konstante1.4×10-2 mol/(m3Pa) at 25℃, Brockbank (2013)
Dielektrizitätskonstante4.7(18℃)
StabilitätVolatile
Hauptanwendungenflavors and fragrances
Kosmetik-Inhaltsstoffe FunktionenPERFUMING
InChI1S/C7H14O2/c1-4-9-7(8)5-6(2)3/h6H,4-5H2,1-3H3
InChIKeyPPXUHEORWJQRHJ-UHFFFAOYSA-N
SMILESCCOC(=O)CC(C)C
LogP (Verteilungskoeffizient)2.47 at 23.8℃
CAS Datenbank108-64-5(CAS DataBase Reference)
NIST chemische InformationenButanoic acid, 3-methyl-, ethyl ester(108-64-5)
EPA chemische InformationenEthyl isovalerate (108-64-5)

Sicherheit & Vorschriften

GHS-EinstufungWarningH226 (99.9%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P264, P280, P302+P352, P303+P361+P353, P321, P332+P317, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1810 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Regulatorische InformationenChemical: Butanoic acid, 3-methyl-, ethyl esterRegulation (EC) No 1831/2003 (amended)Butanoic acid, 3-methyl-, ethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanoic acid, 3-methyl-, 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: 19-01-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/21772Ethyl isopentanoate: Does not have an individual approval but may be used under an appropriate group standard
Weitere SicherheitsinformationenIMAP assessments - Butanoic acid, 3-methyl-, ethyl ester: Human health tier I assessment
DOT-KennzeichnungFlammable Liquid
BrandgefahrenExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
GesundheitsgefahrenExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Reaktive GruppeEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
Reactivity AlertsHighly Flammable
Reactivity ProfileETHYL ISOVALERATE is an ester. Esters react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters with alkali metals and hydrides.
Air and Water ReactionsHighly flammable. Slightly soluble in water.
Hazard Classes and CategoriesFlam. Liq. 3 (99.9%)
BrandbekämpfungExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Erste HilfeExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Freisetung ohne BrandExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Isolation and EvacuationExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Personal Protective Equipment (PPE)Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
F13
Wassergefährdungsklasse (WGK)2
TSCA-Inventar-StatusTSCA listed
UN-TransportnummerUN 3272 3/PG 3
Zollcode29156000
RTECS-Nr.NY1504000
R-Sätze (R)10
Toxizitätrabbit,LD50,oral,7031mg/kg (7031mg/kg),Industrial Medicine and Surgery. Vol. 41, Pg. 31, 1972.
Sicherheitshinweise (S)16
Gefahrenklasse3Flam. Liq. 3
VerpackungsgruppeIII
Lagerklasse3 - Flammable liquids

Anwendungen & Verwendung

Occurrence

Reported found in pineapple, orange juice and peel oil, bilberry, blueberry, strawberry, Swiss cheese, other cheeses, beer, cognac, rum, cider, whiskey, sherry, grape wines, cocoa, passion fruit, mango and mussels.

Verwenden

In alcohol solution for flavoring confectionery and beverages.

Herstellung & Synthese

synthetische

By esterification of isovaleric acid with ethyl alcohol in the presence of concentrated H2SO4.