4,4-Dimethoxybutanon

4,4-Dimethoxy-2-butanone

HCID 228548CAS 5436-21-5
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Grundinformationen

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 Struktureigenschaften

XLogP
-0,3
Polarare Oberfläche (TPSA)
35,5 Ų
H-Brücken-Donoren
0
H-Brücken-Akzeptoren
3
Frei drehbare Bindungen
4
Schwere Atome
9

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 · 2 Einträge

slightly

(in ethanol)

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

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

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 · 4 Einträge

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

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsCytoplasm

Verwendung und Herstellung

UsesUsed as a flavoring agent; [FDA]
U.S. Production2020: 167,993 lb
Use Classification · 3 Einträge

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 · 1 Eintrag

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

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国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [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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