Isoamyl acetoacetate
Grundinformationen
- CAS
2308-18-1- Standard-SMILES
CC(=O)CC(=O)OCCC(C)C- InChIKey
XHRGPLDMNNGHCX-UHFFFAOYSA-N- Summenformel
- C9H16O3
- Durchschnittliche Molmasse
- 172,22 g/mol
- Monoisotopische Masse
- 172,10994437
Überblick
3-Methylbutyl 3-oxobutanoate is an oxo carboxylic acid.
Namen und Bezeichner
- Bevorzugter Name
- Isoamyl acetoacetate
- IUPAC
- 3-methylbutyl 3-oxobutanoate
- Englischer Name
- Acetoacetic acid isoamyl ester
- Summenformel
- C9H16O3
- Molmasse
- 172.22
Namen und Synonyme
Isoamyl acetoacetateAcetoacetic acid isoamyl ester3-Methylbutyl 3-oxobutanoateIsopentyl 3-oxobutanoateIsopentyl acetoacetateIsoamyl acetylacetateIsoamyl beta-ketobutyrateButanoic acid, 3-oxo-, 3-methylbutyl ester3-Methylbutyl acetoacetateIsopentyl beta-ketobutyrateAcetoacetic acid, isopentyl esterFEMA No. 3551
Weitere Namen anzeigen
Isoamyl Acetoacetate >Isopentyl 3-oxobutanoate3-ketobutyric acid isoamyl esterAcetoacetic acid isopentyl ester3-oxo-butanoicaci3-methylbutylester
3-Methylbutyl beta-ketobutyrateUNII-4QVH533ZIY4QVH533ZIYEINECS 218-991-5Isoamyl .beta.-ketobutyrateIsopentyl .beta.-ketobutyrateDTXSID80177648ISOAMYL ACETOACETATE [FHFI]
Datenbank-Bezeichner
- CAS
2308-18-1- PubChem CID
- 61296
- DTXSID
DTXSID80177648
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,6
- Polarare Oberfläche (TPSA)
- 43,4 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 6
- Schwere Atome
- 12
- Formalladung
- 0
- Komplexität
- 161
Experimentelle und physikochemische Eigenschaften
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.954 (10 °C)
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in alcohol
(in ethanol)
Boiling Point
89.00 to 91.00 °C. @ 6.00 mm Hg
222-224 °C
Refractive Index1.426-1.433
Physical Descriptioncolourless liquid; ethereal, fruity, somewhat herbaceous, winey, fermented apple-like odour
Physikochemische Eigenschaften
- Siedepunkt
- 218 °C · 218°C
- Dichte
- 0 · 0,97 g/cm3
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 89 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Chemical: Butanoic acid, 3-oxo-, 3-methylbutyl ester
Butanoic acid, 3-oxo-, 3-methylbutyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Butanoic acid, 3-oxo-, 3-methylbutyl ester: Environment tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Sicherheitsdaten
- hs_code
- 2915.39.9000
- risk_code
- 36/37/38
- safety_code
- 26-36/37/39
Chemie und Industrie
Verwendung und Herstellung
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Anwendungen
BeschreibungIsoamyl acetoacetate has an ethereal, sweet, winey odor and a green-apple flavor. May be prepared by transesterification of ethyl acetylacetate with isoamyl alcohol in the presence of sodium.
VerwendenACETOACETIC ACID ISOAMYL ESTER is a synthetic flavoring agent that is a stable, colorless liquid of light green leaf-fruity odor. It should be stored in glass or tin containers. It is used in currant and berry flavors for applications in beverages, candy, and ice cream at 5–15 ppm. Finds some use in flavor compositions, mainly in apple and fruity flavor types. Concentration up to 25 ppm in the finished product (mostly candy).
Darstellung
synthetischeBy transesterification of ethyl acetylacetate with isoamyl alcohol in the presence of sodium.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Anbieter41 Anbieter
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]
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