Showing Compound 4,4-Dimethoxy-2-butanone (FDB012031)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:57 UTC

Update date

2015-07-20 22:46:10 UTC

Primary ID

FDB012031

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

4,4-Dimethoxy-2-butanone

Description

4,4-Dimethoxy-2-butanone belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. 4,4-Dimethoxy-2-butanone is an alcoholic, bitter, and ethereal tasting compound. Based on a literature review very few articles have been published on 4,4-Dimethoxy-2-butanone.

CAS Number

5436-21-5

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Synonym	Source
1,1-Dimethoxy-3-butanone	HMDB
3-Ketobutyraldehyde dimethyl acetal	HMDB
3-Ketobutyraldehyde dimethylacetal	HMDB
3-Oxobutanal dimethyl acetal	HMDB
3-Oxobutanal, dimethyl acetal	HMDB
3-Oxobutyraldehyde 1-(dimethylacetal)	HMDB
3-Oxobutyraldehyde dimethyl acetal	HMDB
3-Oxobutyraldehyde dimethylacetal	HMDB
4,4-Dimethoxy-2-butanone, 9ci	HMDB
4,4-Dimethoxybutan-2-one	HMDB
4,4-Dimethoxybutanone	HMDB
Acetoacetaldehyde 1-(dimethyl acetal)	HMDB
Acetoacetaldehyde dimethyl acetal	HMDB
Acetoacetaldehyde, 1-(dimethyl acetal)	HMDB
Acetoacetaldehyde, 1-(dimethyl acetal) (6ci,7ci,8ci)	HMDB
Acetylacetaldehyddimethylacetal	HMDB
Acetylacetaldehyde dimethyl acetal	HMDB
Acetylacetaldehyde dimethylacetal	HMDB
beta -Oxobutyraldehyde dimethyl acetal	HMDB
beta-Oxobutyraldehyde dimethyl acetal	HMDB
BUTANAL,2-oxo,dimethyl acetal	HMDB
FEMA 3381	HMDB
Formylacetone dimethyl acetal	HMDB
β-oxobutyraldehyde dimethyl acetal	biospider
2-Butanone, 4,4-dimethoxy-	biospider
3-oxobutanal, dimethyl acetal	biospider
4,4-Dimethoxy-2-butanone, 9CI	db_source
4,4-dimethoxybutan-2-one	biospider
Acetoacetaldehyde, 1-(dimethyl acetal) (6CI,7CI,8CI)	biospider
Beta-oxobutyraldehyde dimethyl acetal	biospider
BUTANAL,2-OXO,DIMETHYL ACETAL	biospider

Predicted Properties

Property	Value	Source
Water Solubility	99.5 g/L	ALOGPS
logP	0.03	ALOGPS
logP	0.45	ChemAxon
logS	-0.12	ALOGPS
pKa (Strongest Acidic)	17.4	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	33.13 m³·mol⁻¹	ChemAxon
Polarizability	13.79 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C6H12O3

IUPAC name

4,4-dimethoxybutan-2-one

InChI Identifier

InChI=1S/C6H12O3/c1-5(7)4-6(8-2)9-3/h6H,4H2,1-3H3

InChI Key

PJCCSZUMZMCWSX-UHFFFAOYSA-N

Isomeric SMILES

COC(CC(C)=O)OC

Average Molecular Weight

132.1577

Monoisotopic Molecular Weight

132.07864425

Classification

Description

Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Ketones

Alternative Parents

Substituents

Ketone
Acetal
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Extracellular

Process

Naturally occurring process:

Biological process:

Cellular process:

Cell signaling

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 54.53%; H 9.15%; O 36.32%	DFC
Melting Point	Not Available
Boiling Point	Bp2 38°	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	4,4-Dimethoxy-2-butanone, non-derivatized, GC-MS Spectrum	splash10-002f-9000000000-248141bca8e1165eafd7	Spectrum
GC-MS	4,4-Dimethoxy-2-butanone, non-derivatized, GC-MS Spectrum	splash10-002f-9000000000-248141bca8e1165eafd7	Spectrum
Predicted GC-MS	4,4-Dimethoxy-2-butanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9100000000-03d32fe8b0479dd437bc	Spectrum
Predicted GC-MS	4,4-Dimethoxy-2-butanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00lr-1900000000-a25ce560c731f065f4aa	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0159-3900000000-c86186a65402372b8b0c	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00ku-9200000000-d61fd218fef43c121083	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-1900000000-fff5a4751f6278585002	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-6900000000-d69bc18fd61f22744bfa	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-067r-9100000000-3b533425df88ee07e18f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a59-9300000000-39bf7fffdf2a02a56f77	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052f-9000000000-f85c692b08566fecece7	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-4e3dec55aee2ca5f97bb	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0kal-9300000000-0e0795f2c6a5c02a493e	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000f-9000000000-bb205cf54bf3b17d6042	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-f66065e0608b5b4ecedc	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

198921

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

228548

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB33851

CRC / DFC (Dictionary of Food Compounds) ID

DFR93-Y:HCQ93-Q

EAFUS ID

2842

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1036051

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
ethereal	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
musty	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
nutty	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
alcoholic	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bitter	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.