Grundinformationen
- CAS
32665-23-9- Standard-SMILES
CC(C)CC(=O)OC(C)C- InChIKey
ZOIRKXLFEHOVER-UHFFFAOYSA-N- Summenformel
- C8H16O2
- Durchschnittliche Molmasse
- 144,21 g/mol
- Monoisotopische Masse
- 144,11502975
Überblick
Isopropyl 3-methylbutanoate is a fatty acid ester.
Namen und Bezeichner
- Bevorzugter Name
- Isopropyl isovalerate
- IUPAC
- propan-2-yl 3-methylbutanoate
- Lokaler Name
- Isopropylisovalerat
- Englischer Name
- FEMA 2961
- Summenformel
- C8H16O2
- Molmasse
- 144.21
Namen und Synonyme
Isopropyl isovalerateIsopropyl 3-methylbutanoateIsopropyl isopentanoateIsopropyl isovalianateiso-Propyl iso-valerate1-Methylethyl 3-methylbutanoateIsopropyl 3-methylbutyrateButanoic acid, 3-methyl-, 1-methylethyl esterFEMA No. 2961Isovaleric acid, isopropyl esterUNII-7EVG31L4J87EVG31L4J8
Weitere Namen anzeigen
Isovaleric acid isopropyl esterPropane,2-isocyanoFEMA 2961 USP/EP/BP3-methyl-butyricacidisopropylester3-methyl-butanoicaci1-methylethylester
EINECS 251-145-3AI3-33617DTXSID6067707FEMA 2961ISOPROPYL ISOVALERATE [FHFI]RefChem:149824Isopropyl 3-methylbutanoic acidDTXCID9038553
Datenbank-Bezeichner
- CAS
32665-23-9- PubChem CID
- 61914
- DTXSID
DTXSID6067707
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,2
- Polarare Oberfläche (TPSA)
- 26,3 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 10
- Formalladung
- 0
- Komplexität
- 106
Experimentelle und physikochemische Eigenschaften
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
SpringerMaterials PropertiesDensity
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.848-0.853 (20 °C)
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in most organic solvents
(in ethanol)
Boiling Point
142.00 °C. @ 760.00 mm Hg
68-70 °C ( 55 mm Hg)
Refractive Index1.394-1.399
Physical Descriptioncolourless to pale yellow liquid
Physikochemische Eigenschaften
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H226 (100%): 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 116 reports by companies from 1 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Regulatory Information
Chemical: Butanoic acid, 3-methyl-, 1-methylethyl ester
Butanoic acid, 3-methyl-, 1-methylethyl ester: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Other Safety InformationIMAP assessments - Butanoic acid, 3-methyl-, 1-methylethyl ester: Environment tier I assessment
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Sicherheitsdaten
- tsca
- TSCA listed
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsExtracellular
Verwendung und Herstellung
Use Classification
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-, 1-methylethyl ester: INACTIVE
Anwendungen
BeschreibungIsopropyl isovalerate has an ether-like odor similar to the rc-propyl ester and a sweet, apple-like taste. May be prepared from isobutene and isopropyl alcohol in the presence of CO and HF under pressure.
VerwendenIsopropyl 3-methylbutanoate is rarely used in perfumes. Traces may be used as part of topnote compositions for floral bases. It finds some use in imitation Pineapple, and as refreshing note in Nut flavors, where most of the active ingredients have rather heavy aroma. It brings a pleasant lift to such flavor types, and its fruity contribution may be kept at a minimum by proper dosage. Concentrations of this ester in consumer products are usually about 5 to 15 ppm.
Darstellung
synthetischeFrom isobutene and isopropyl alcohol in the presence of CO and HF under pressure
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
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