4,4-Dimethoxybutanon
4,4-Dimethoxy-2-butanone
Daten werden ergänzt – lade die Seite später neu, um den aktuellen Stand zu sehen
Grundinformationen
- CAS
5436-21-5- Standard-SMILES
COC(CC(C)=O)OC- InChIKey
PJCCSZUMZMCWSX-UHFFFAOYSA-N- Summenformel
- C6H12O3
- Durchschnittliche Molmasse
- 132,16 g/mol
- Monoisotopische Masse
- 132,07864424
Überblick
4,4-Dimethoxy-2-butanone is a ketone.
Namen und Bezeichner
- Bevorzugter Name
- 4,4-Dimethoxy-2-butanone
- IUPAC
- 4,4-dimethoxybutan-2-one
- Lokaler Name
- 4,4-Dimethoxybutanon
- Englischer Name
- Acetylacetaldehyde dimethyl acetal
- Summenformel
- C6H12O3
- Molmasse
- 132.16
Namen und Synonyme
4,4-dimethoxybutan-2-one4,4-Dimethoxy-2-butanoneAcetylacetaldehyde dimethyl acetal2-Butanone, 4,4-dimethoxy-1,1-Dimethoxy-3-butanoneAcetoacetaldehyde dimethyl acetal3-Oxobutyraldehyde dimethyl acetal4,4-DimethoxybutanoneFormylacetone dimethyl acetalAcetylacetaldehyddimethylacetal3-Oxobutanal dimethyl acetal3-Ketobutyraldehyde dimethylacetal
Weitere Namen anzeigen
KBAAADMA4,4-dimethoxybutanon4,4-Dimethoxy-2-butanone (DMB)3-OXOBUTYRALDEHYDE DIMETHYLACETALFADMA
Acetoacetaldehyde, 1-(dimethyl acetal)FEMA No. 3381beta-Oxobutyraldehyde dimethyl acetalNSC 21538NSC 59721Acetoacetaldehyde 1-(dimethyl acetal)UNII-0IZ188B2ZAEINECS 226-605-1
Datenbank-Bezeichner
- CAS
5436-21-5- PubChem CID
- 228548
- DTXSID
DTXSID8052196- ChEBI
CHEBI:173539- UNII
- 0IZ188B2ZA
- EC Number
- 226-605-1
- Nikkaji
- J150.136D
Eigenschaften
Berechnete StruktureigenschaftenWird ergänzt
- XLogP
- -0,3
- Polarare Oberfläche (TPSA)
- 35,5 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 9
- Formalladung
- 0
- Komplexität
- 86,3
Experimentelle und physikochemische Eigenschaften
Chemical ClassesOther Classes -> Other Organic Compounds
SpringerMaterials PropertiesChemical shift
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.993-0.998
Flavoring AgentsEU Flavoring substances
Solubility
slightly
(in ethanol)
Boiling Point
178.00 °C. @ 760.00 mm Hg
178 °C
Melting Point-83.00 °C. @ 760.00 mm Hg
Refractive Index1.414-1.424
Physical DescriptionClear yellow liquid; [Sigma-Aldrich MSDS]
Physikochemische Eigenschaften
- Schmelzpunkt
- -82 °C · -82 °C
- Siedepunkt
- 70 · 70-73 °C/20 mmHg (lit.)
- Dichte
- 0.996 g/mL · 0.996 g/mL at 25 °C (lit.)
- Brechungsindex
- 20 · n20/D 1.414(lit.)
- FEMA
- 3381 · 3381 | 3-OXOBUTANAL DIMETHYL ACETAL
- Flammpunkt
- 121 °F · 121 °F
- storage temp.
- Inert atmosphere,Room Temperature
- Löslichkeit
- soluble in Chloroform, Ethyl Acetate
- Aggregatzustand
- Liquid
- Farbe
- Clear colorless to yellow
- Geruch (Odor)
- 0.1 % · at 0.10 % in dipropylene glycol. ethereal musty nutty alcoholic bitter
- Geruchsart
- ethereal
- Wasserlöslichkeit
- decomposes
- JECFA Number
- 593 · 593
- BRN
- 1702372 · 1702372
- InChI
- 1S/C6H12O3/c1-5(7)4-6(8-2)9-3/h6H,4H2,1-3H3
- InChIKey
- PJCCSZUMZMCWSX-UHFFFAOYSA-N
- SMILES
- COC(CC(C)=O)OC
- LogP
- 0.33 · 0.33
- CAS Datenbank
- 5436 · 5436-21-5(CAS DataBase Reference)
- NIST chemische Informationen
- 2 · 2-Butanone, 4,4-dimethoxy-(5436-21-5)
- EPA chemische Informationen
- 2 · 2-Butanone, 4,4-dimethoxy- (5436-21-5)
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 5.6% (89 of 1598) of reports.
Warning
H226 (94.4%): 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 1598 reports by companies from 7 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Regulatory Information
Chemical: 2-Butanone, 4,4-dimethoxy-
2-Butanone, 4,4-dimethoxy- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Butanone, 4,4-dimethoxy- 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)
Status: Active Update: 25-01-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/27682
2-Butanone, 4,4-dimethoxy-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryCauses somnolence and convulsions in oral lethal-dose studies of rats; [RTECS] Safe when used as a flavoring agent in food; [JECFA] May cause irritation; [Sigma-Aldrich MSDS] See 2-Butanone.
Hazard Classes and CategoriesFlam. Liq. 3 (94.4%)
Sicherheitsdaten
- wgk
- 2
- tsca
- TSCA listed
- ridadr
- UN 1989 3/PG 3
- hs_code
- 29145000
- RTECS-Nr.
- EL7592500
- risk_code
- 10
- hazard_code
- F
- safety_code
- 16
- hazard_class
- 3
- packing_group
- III
- Speicherklasse
- 3 - Flammable liquids
- Hazard Classifications
- Flam. Liq. 3
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsCytoplasm
Verwendung und Herstellung
UsesUsed as a flavoring agent; [FDA]
U.S. Production2020: 167,993 lb
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information2-Butanone, 4,4-dimethoxy-: ACTIVE
Anwendungen
VerwendenAcetaldehyde dimethyl acetal is used as a flavoring agent. It is also used in the preparation of (R)-4,4-dimethoxy-2-butanol, pyrazoles and pyrimidines. Further, it is used in the preparation of N,N-diethyl-[2-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]-pyrimidin-3-yl]acetamide and acetoacetaldehyde.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Nachgelagerte Produkte
Zugehörige Reaktionen
48
Notizen zur Verbindung
Wird geladen…