Grundinformationen
- Standard-SMILES
CC(=O)CC(=O)OCC(C)C- InChIKey
ZYXNLVMBIHVDRH-UHFFFAOYSA-N- Summenformel
- C8H14O3
- Durchschnittliche Molmasse
- 158,19 g/mol
- Monoisotopische Masse
- 158,09429431
Überblick
2-Methylpropyl 3-oxobutanoate is an oxo carboxylic acid.
Namen und Bezeichner
- Bevorzugter Name
- Isobutyl acetoacetate
- IUPAC
- 2-methylpropyl 3-oxobutanoate
- Lokaler Name
- Isobutylacetoacetat
- Englischer Name
- Isobutyl acetoacetate
- Summenformel
- C8H14O3
- Molmasse
- 158.2
Namen und Synonyme
Isobutyl acetoacetateIsobutyl 3-oxobutanoate2-Methylpropyl 3-oxobutanoateButanoic acid, 3-oxo-, 2-methylpropyl esterAcetoacetic acid, isobutyl esterIsobutyl 3-ketobutyrateIsobutyl 3-ketobutanoate2-Methyl-1-propyl acetoacetate5HI9DAL68ZFEMA No. 2177UNII-5HI9DAL68ZAI3-36524
Weitere Namen anzeigen
ACIBIsobutyl Acetoacetate >Isobutyl acetoacetate(IBAA)2-Methylpropyl acetoacetateACETOACETIC ACID ISOBUTYL ESTERIsobutyl acetoacetate USP/EP/BPIsobutyl Acetoacetate, 98.0%(GC)
EINECS 231-937-5DTXSID3064805ZYXNLVMBIHVDRH-UHFFFAOYSA-ISOBUTYL ACETOACETATE [FHFI]RefChem:149074DTXCID0048004231-937-5InChI=1/C8H14O3/c1-6(2)5-11-8(10)4-7(3)9/h6H,4-5H2,1-3H3
Datenbank-Bezeichner
- CAS
7779-75-1- PubChem CID
- 522677
- DTXSID
DTXSID3064805- ChEBI
CHEBI:173674- UNII
- 5HI9DAL68Z
- EC Number
- 231-937-5
- Nikkaji
- J133.554E
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,2
- Polarare Oberfläche (TPSA)
- 43,4 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 5
- Schwere Atome
- 11
- Formalladung
- 0
- Komplexität
- 149
Experimentelle und physikochemische Eigenschaften
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.97
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in alcohol and oil
(in ethanol)
Boiling Point
196.00 °C. @ 760.00 mm Hg
196 °C; 84.5 °C (11 mm Hg)
Refractive Index1.422-1.432
Physical Descriptioncolourless liquid; fruity taste; sweet, fruity odour of brandy
Physikochemische Eigenschaften
- Schmelzpunkt
- 177 · 177-179 °C(Solv: ethyl ether (60-29-7))
- Siedepunkt
- 100 °C/22 · 100 °C/22 mmHg (lit.)
- Dichte
- 0.98 g/mL · 0.98 g/mL at 25 °C (lit.)
- Brechungsindex
- 20 · n20/D 1.424(lit.)
- FEMA
- 2177 · 2177 | ISOBUTYL ACETOACETATE
- Flammpunkt
- 173 °F · 173 °F
- storage temp.
- -20 °C · Sealed in dry,Store in freezer, under -20°C
- Aggregatzustand
- liquid
- pka
- 10 · 10+-.0.46(Predicted)
- Farbe
- clear
- Geruch (Odor)
- 10 % · at 10.00 % in dipropylene glycol. sweet wine brandy fruity
- Geruchsart
- fruity
- JECFA Number
- 597 · 597
- BRN
- 1761405 · 1761405
- InChI
- 1S/C8H14O3/c1-6(2)5-11-8(10)4-7(3)9/h6H,4-5H2,1-3H3
- InChIKey
- ZYXNLVMBIHVDRH-UHFFFAOYSA-N
- SMILES
- CC(C)COC(=O)CC(C)=O || CC(C)COC(=O)CC(C)=O
- LogP
- 1.6 · 1.60
- CAS Datenbank
- 7779 · 7779-75-1(CAS DataBase Reference)
- NIST chemische Informationen
- 3 · Butanoic acid, 3-oxo-, 2-methylpropyl ester(7779-75-1)
- EPA chemische Informationen
- 3 · Butanoic acid, 3-oxo-, 2-methylpropyl ester (7779-75-1)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 85.7% (12 of 14) of all reports.
Warning
H315 (14.3%): 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 14 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Chemical: Butanoic acid, 3-oxo-, 2-methylpropyl ester
Butanoic acid, 3-oxo-, 2-methylpropyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (14.3%)
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 2918.30.9000
- Speicherklasse
- 10 - Combustible liquids
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
General Manufacturing InformationButanoic acid, 3-oxo-, 2-methylpropyl ester: ACTIVE
Anwendungen
BeschreibungIsobutyl acetoacetate has a sweet, winey, brandy-like odor and a sweet and slightly fruity flavor. May be prepared from isobutyl acetate by heating in the presence of sodium isobutylate.
VerwendenIsobutyl acetoacetate is used as intermediate for the production of pharmaceuticals (e.g. Nisoldipine). Product Data Sheet
Darstellung
synthetischeFrom isobutyl acetate by heating in the presence of sodium isobutylate. Or by Claisen condensation of iso-ButyI acetate with Ethylacetate, using Sodium ethoxide catalyst.
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