Grundinformationen
- CAS
591-60-6- Standard-SMILES
CCCCOC(=O)CC(C)=O- InChIKey
REIYHFWZISXFKU-UHFFFAOYSA-N- Summenformel
- C8H14O3
- Durchschnittliche Molmasse
- 158,19 g/mol
- Monoisotopische Masse
- 158,09429431
Überblick
Butyl acetoacetate is an oxo carboxylic acid.
Namen und Bezeichner
- Bevorzugter Name
- Butyl acetoacetate
- IUPAC
- butyl 3-oxobutanoate
- Lokaler Name
- Butylacetoacetat
- Englischer Name
- Acetoacetic acid n-butyl ester
- Summenformel
- C8H14O3
- Molmasse
- 158.2
Namen und Synonyme
Butyl acetoacetateButyl 3-oxobutanoateButanoic acid, 3-oxo-, butyl esterAcetoacetic acid, butyl esterButyl 3-oxobutyrateButyl 3-ketobutyrateButylester kyseliny acetoctoveFEMA No. 2176EINECS 209-722-2NSC 97211Butylester kyseliny acetoctove [Czech]UNII-2W08J7H74O
Weitere Namen anzeigen
N-BUTYL ACETOACETATEFEMA 2176butyl3-oxobutyrateAcetoacetic acid butylButyl Acetoacetate >3-Oxobutyric acid butylACETOACETICN-BUTYLESTER
BRN 17614082W08J7H74ONSC-97211DTXSID3060453BUTYL ACETOACETATE [FHFI]4-03-00-01536 (Beilstein Handbook Reference)Butyl beta-ketobutyrateRefChem:122223
Datenbank-Bezeichner
- CAS
591-60-6- PubChem CID
- 11576
- DTXSID
DTXSID3060453- ChEBI
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,1
- Polarare Oberfläche (TPSA)
- 43,4 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 6
- Schwere Atome
- 11
- Formalladung
- 0
- Komplexität
- 140
Experimentelle und physikochemische Eigenschaften
SpringerMaterials PropertiesChemical shift
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.976
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in alcohol and oil
(in ethanol)
Boiling Point
100.00 to 103.00 °C. @ 16.00 mm Hg
205 °C;100-103 °C (16 mm Hg)
Melting Point-35.6 °C
Refractive Index1.425-1.435
Physical Description
Liquid
Liquid
colourless liquid; fruity taste; sweet, brandy-like odour of fermented fruit
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
H227: Combustible liquid [Warning Flammable liquids]
P210, P280, P370+P378, P403, and P501 (click each P-code to see the statement)
Gefahrenhinweise
Regulatory Information
Chemical: Butanoic acid, 3-oxo-, butyl ester
Butanoic acid, 3-oxo-, butyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanoic acid, 3-oxo-, butyl 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)
Butanoic acid, 3-oxo-, butyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesFlammable liquids - Category 4
Sicherheitsdaten
- tsca
- TSCA listed
- hs_code
- 2918.30.9000
- RTECS-Nr.
- AK5100000
Chemie und Industrie
Verwendung und Herstellung
U.S. Production2023: 75,000 - <500,000 lb
Industry UsesIntermediate
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
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
Butanoic acid, 3-oxo-, butyl ester: ACTIVE
Anwendungen
VerwendenACETOACETIC ACID N-BUTYL ESTER can be used in various berry and fruit flavors, particularly for hard candy, etc. Concentrations are usually about 25 ppm in the finished product.
Darstellung
synthetischeBy heating butyl acetate and sodium or potassium butylate; from ethyl acetoacetate and n-butyl alcohol; by reacting diketene and butyl alcohol in the presence of acetic acid and pyridine.
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