4,4-二甲氧基-2-丁酮

Description

4,4-Dimethoxy-2-butanone · CAS 5436-21-5 · C6H12O3. UNII 0IZ188B2ZA. Boiling Point: 178.00 °C. @ 760.00 mm Hg; Boiling Point: 178 °C; Melting Point: -83.00 °C. @ 760.00 mm Hg.

Identification

CAS Registry Number	5436-21-5
PubChem CID	228548
Molecular formula	C6H12O3
IUPAC name	4,4-dimethoxybutan-2-one
UNII (FDA)	0IZ188B2ZA
FEMA number	3381
JECFA number	593

Computed Descriptors

Molecular Weight	132.16
XLogP3	-0.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	132.078644241
Monoisotopic Mass	132.078644241
Topological Polar Surface Area	35.5
Heavy Atom Count	9
Formal Charge	0

Physical & Chemical Properties

Boiling Point	178.00 °C. @ 760.00 mm Hg
Boiling Point	178 °C
Melting Point	-83.00 °C. @ 760.00 mm Hg
Density	0.993-0.998
Refractive Index	1.414-1.424

Physical description & handling notes

• Clear yellow liquid; [Sigma-Aldrich MSDS]
• slightly
• (in ethanol)

Regulatory Status

Regulatory & Food Contact	EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Floral 3-KETOBUTYRALDEHYDE DIMETHYL ACETAL
GHS notification summary	5.6% (89 / 1598)

GHS Hazard Classification

GHS notification summary	5.6% (89 / 1598)
Reported hazard statements	H226 (94.4%)

Documented Uses

• Used as a flavoring agent; [FDA]
• Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
• Flavoring Agents -> JECFA Flavorings Index
• 2-Butanone, 4,4-dimethoxy-: ACTIVE

Synonyms

4,4-dimethoxybutan-2-one; 4,4-Dimethoxy-2-butanone; Acetylacetaldehyde dimethyl acetal; 2-Butanone, 4,4-dimethoxy-; 1,1-Dimethoxy-3-butanone; Acetoacetaldehyde dimethyl acetal; 3-Oxobutyraldehyde dimethyl acetal; 4,4-Dimethoxybutanone; Formylacetone dimethyl acetal; Acetylacetaldehyddimethylacetal; 3-Oxobutanal dimethyl acetal; 3-Ketobutyraldehyde dimethylacetal; Acetoacetaldehyde, 1-(dimethyl acetal); FEMA No. 3381; beta-Oxobutyraldehyde dimethyl acetal; NSC 21538

Frequently Asked Questions

What are the CAS number and molecular formula of 4,4-Dimethoxy-2-butanone?

CAS 5436-21-5; molecular formula C6H12O3; molecular weight — g/mol.

What other names is 4,4-Dimethoxy-2-butanone known by?

4,4-dimethoxybutan-2-one, 4,4-Dimethoxy-2-butanone, Acetylacetaldehyde dimethyl acetal, 2-Butanone, 4,4-dimethoxy-, 1,1-Dimethoxy-3-butanone, Acetoacetaldehyde dimethyl acetal.

What is the regulatory status of 4,4-Dimethoxy-2-butanone?

Documented regulatory listings: EU Flavoring substances; FDA Substance added to food: FLAVORING AGENT OR ADJUVANT; Flavoring Agents.

Is 4,4-Dimethoxy-2-butanone classified as hazardous?

5.6% of GHS notifications report no hazard classification (89 of 1598).

What are the key physical properties of 4,4-Dimethoxy-2-butanone?

Boiling Point: 178.00 °C. @ 760.00 mm Hg; Boiling Point: 178 °C; Melting Point: -83.00 °C. @ 760.00 mm Hg; Density: 0.993-0.998.

Facts on this page are taken from PubChem (US National Library of Medicine) and Wikidata. Grade-specific data — assay, moisture, particle size, packaging, shelf life — is issued per batch on the COA and is not published here.