Grundinformationen
- Standard-SMILES
CCOC(=O)CC(C)C- InChIKey
PPXUHEORWJQRHJ-UHFFFAOYSA-N- Summenformel
- C7H14O2
- Durchschnittliche Molmasse
- 130,18 g/mol
- Monoisotopische Masse
- 130,09937969
Überblick
Ethyl 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.
Namen und Bezeichner
- Bevorzugter Name
- Ethyl isovalerate
- IUPAC
- ethyl 3-methylbutanoate
- Lokaler Name
- Ethylisovalerat
- Englischer Name
- Ethyl isovalerate
- Summenformel
- C7H14O2
- Molmasse
- 130.18
Namen und Synonyme
ETHYL ISOVALERATE108-64-5Ethyl 3-methylbutanoateEthyl 3-methylbutyrateEthyl isopentanoateIsovaleric acid, ethyl esterButanoic acid, 3-methyl-, ethyl ester3-Methylbutyric acid ethyl esterEthyl beta-methylbutyrateFEMA No. 2463DTXSID3047057NSC-8869
Weitere Namen anzeigen
FEMA 2463Butanoicacid,3-methyl-,ethylesterETHYLISOVALERIANATISOVALERIC ACID ETHYL ESTER3-METHYL BUTYRIC ETHYL ESTEREthylisovalerat
9ZZ5597636DTXCID1027057CHEBI:31571RefChem:138970203-602-33-Methylbutanoic acid ethyl esterEthyl isovalerianateMFCD00009203
Datenbank-Bezeichner
- CAS
108-64-5- PubChem CID
- 7945
- DTXSID
DTXSID3047057- ChEMBL
CHEMBL3183097- ChEBI
CHEBI:31571- UNII
- 9ZZ5597636
- EC Number
- 203-602-3
- Nikkaji
- J1.967D
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,7
- Polarare Oberfläche (TPSA)
- 26,3 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 9
- Formalladung
- 0
- Komplexität
- 86,9
Experimentelle und physikochemische Eigenschaften
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Ethyl isovalerate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.862-0.866
Flavoring AgentsEU Flavoring substances
Solubility
2 mg/mL at 20 °C
soluble in propylene glycol, 1 ml in 350 ml water; miscible with alcohol, most fixed oils
(in ethanol)
Boiling Point
131.00 to 133.00 °C. @ 760.00 mm Hg
135 °C
Melting Point-99.3 °C
Refractive Index1.395-1.399
Physical Description
Ethyl 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.
Liquid
Liquid
colourless liquid/strong, fruity, vinous, apple-like odour on dilution
Physikochemische Eigenschaften
- Schmelzpunkt
- -99 °C · -99 °C (lit.)
- Siedepunkt
- 131 · 131-133 °C (lit.)
- Dichte
- 0.864 g/mL · 0.864 g/mL at 25 °C (lit.)
- Dampfdruck
- 7.5 mm · 7.5 mm Hg ( 20 °C)
- Brechungsindex
- 20 · n20/D 1.396(lit.)
- FEMA
- 2463 · 2463 | ETHYL ISOVALERATE
- Flammpunkt
- 80 °F · 80 °F
- storage temp.
- Flammables area
- Löslichkeit
- 2 g/l · 2.00g/l
- Aggregatzustand
- Liquid
- Farbe
- Clear colorless to pale yellow
- Geruch (Odor)
- 10 % · at 10.00 % in dipropylene glycol. fruity sweet apple pineapple tutti frutti
- Geruchsart
- fruity
- Biologische Quelle
- synthetic
- Odor Threshold
- 0.000013 ppm · 0.000013ppm
- Wasserlöslichkeit
- 1.76 g/L · 1.76g/L at 20℃
- Merck
- 14 · 14,3816
- JECFA Number
- 196 · 196
- BRN
- 1744677 · 1744677
- Henry's Law Constant
- 1.4 · 1.4×10-2 mol/(m3Pa) at 25℃, Brockbank (2013)
- Dielectric constant
- 4.7 · 4.7(18℃)
- Stabilität
- Volatile
- Major Application
- flavors and fragrances
- Kosmetik-Inhaltsstoffe Funktionen
- PERFUMING
- InChI
- 1S/C7H14O2/c1-4-9-7(8)5-6(2)3/h6H,4-5H2,1-3H3
- InChIKey
- PPXUHEORWJQRHJ-UHFFFAOYSA-N
- SMILES
- CCOC(=O)CC(C)C
- LogP
- 2.47 at · 2.47 at 23.8℃
- CAS Datenbank
- 108 · 108-64-5(CAS DataBase Reference)
- NIST chemische Informationen
- 3 · Butanoic acid, 3-methyl-, ethyl ester(108-64-5)
- EPA chemische Informationen
- Ethyl isovalerate (108-64-5)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H226 (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.
Gefahrenhinweise
Regulatory Information
Chemical: Butanoic acid, 3-methyl-, ethyl ester
Regulation (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/21772
Ethyl isopentanoate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Butanoic acid, 3-methyl-, ethyl ester: Human health tier I assessment
DOT LabelFlammable Liquid
Fire HazardsExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Health HazardsExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
Reactivity AlertsHighly Flammable
Reactivity Profile
ETHYL 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%)
Sicherheit und Schutzausrüstung
Fire FightingExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
First AidExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Nonfire Spill ResponseExcerpt 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)]:
Sicherheitsdaten
- F
- 13
- wgk
- 2
- tsca
- TSCA listed
- ridadr
- UN 3272 3/PG 3
- hs_code
- 29156000
- RTECS-Nr.
- NY1504000
- risk_code
- 10
- Toxizität
- rabbit,LD50,oral,7031mg/kg (7031mg/kg),Industrial Medicine and Surgery. Vol. 41, Pg. 31, 1972.
- safety_code
- 16
- hazard_class
- 3
- packing_group
- III
- Speicherklasse
- 3 - Flammable liquids
- Hazard Classifications
- Flam. Liq. 3
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsCytoplasm
Verwendung und Herstellung
U.S. Production2020: 135 lb
Consumer UsesFragrance
Household ProductsInformation on 3 consumer products that contain Ethyl Isovalerate 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
General Manufacturing InformationButanoic acid, 3-methyl-, ethyl ester: ACTIVE
Anwendungen
OccurrenceReported 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.
VerwendenIn alcohol solution for flavoring confectionery and beverages.
Darstellung
synthetischeBy esterification of isovaleric acid with ethyl alcohol in the presence of concentrated H2SO4.
Vor- und nachgelagerte Produkte
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Nachgelagerte Produkte
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Ergänzende Hinweise
DefinitionChEBI: The fatty acid ethyl ester of isovaleric acid.
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