Grundinformationen
- CAS
38432-58-5- Standard-SMILES
CC(=O)CC(=O)OCc1ccccc1- InChIKey
WOFAGNLBCJWEOE-UHFFFAOYSA-N- Summenformel
- C11H12O3
- Durchschnittliche Molmasse
- 192,21 g/mol
- Monoisotopische Masse
- 192,07864424
Überblick
Benzyl acetoacetate is a carboxylic ester. It is functionally related to a benzyl alcohol.
Namen und Bezeichner
- Bevorzugter Name
- Benzyl acetoacetate
- IUPAC
- benzyl 3-oxobutanoate
- Lokaler Name
- Benzylacetoacetat
- Englischer Name
- Benzyl Acetoacetate
- Summenformel
- C11H12O3
- Molmasse
- 192.21
Namen und Synonyme
Benzyl acetoacetateBenzyl 3-oxobutanoate5396-89-4Acetoacetic acid benzyl esterBenzyl acetylacetateAcetoacetic acid, benzyl esterPhenylmethyl 3-oxobutanoateButanoic acid, 3-oxo-, phenylmethyl esterAC-benzylBenzyl beta-ketobutyrateFEMA No. 2136UNII-F9S0XGV18X
Weitere Namen anzeigen
Benzyl 3-oxobutyrateBenzylacetoacetatBENZYL2-OXOBUTANOATEBenzyl3-oxobutanoate
NSC 4391F9S0XGV18XNSC-4391EINECS 226-416-4AI3-06229DTXSID8063834FEMA 2136WOFAGNLBCJWEOE-UHFFFAOYSA-
Datenbank-Bezeichner
- CAS
38432-58-5、5396-89-4- PubChem CID
- 142266
- DTXSID
DTXSID8063834- ChEBI
CHEBI:173928- UNII
- F9S0XGV18X
- EC Number
- 226-416-4
- Nikkaji
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,8
- Polarare Oberfläche (TPSA)
- 43,4 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 5
- Schwere Atome
- 14
- Formalladung
- 0
- Komplexität
- 205
Experimentelle und physikochemische Eigenschaften
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.112-1.120
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in organic solvents, oils
miscible at room temperature (in ethanol)
Boiling Point
156.00 to 159.00 °C. @ 10.00 mm Hg
249 °C
Melting Point162.00 to 164.00 °C. @ 16.00 mm Hg
Refractive Index1.498-1.520
Physical Descriptioncolourless oily liquid with a balsamic, herbaceous, fruity odour
Physikochemische Eigenschaften
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
This chemical does not meet GHS hazard criteria for 58.4% (174 of 298) of all reports.
H412 (38.9%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 298 reports by companies from 7 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Regulatory Information
Chemical: Butanoic acid, 3-oxo-, phenylmethyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Status: Active Update: 15-06-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19743
Butanoic acid, 3-oxo-, phenylmethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAquatic Chronic 3 (38.9%)
Sicherheitsdaten
- wgk
- 1
- tsca
- TSCA listed
- hs_code
- 29183000
- safety_code
- 24/25
- 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
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationButanoic acid, 3-oxo-, phenylmethyl ester: ACTIVE
Anwendungen
OccurrenceReported found in litchi (Litchi sinensis Sonn.).
VerwendenBenzyl acetoacetate (AAbenzyl) is chemical intermediate used for the syntheses of different organic chemicals Product Data Sheet
Darstellung
synthetischeBy heating ethyl acetoacetate and benzyl alcohol to 160°C.
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