Record Information
Version1.0
Creation date2010-04-08 22:09:57 UTC
Update date2015-07-20 22:46:10 UTC
Primary IDFDB012031
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4,4-Dimethoxy-2-butanone
DescriptionFlavouring ingredient
CAS Number5436-21-5
Structure
Thumb
Synonyms
SynonymSource
1,1-Dimethoxy-3-butanoneHMDB
3-Ketobutyraldehyde dimethyl acetalHMDB
3-Ketobutyraldehyde dimethylacetalHMDB
3-Oxobutanal dimethyl acetalHMDB
3-Oxobutanal, dimethyl acetalHMDB
3-Oxobutyraldehyde 1-(dimethylacetal)HMDB
3-Oxobutyraldehyde dimethyl acetalHMDB
3-Oxobutyraldehyde dimethylacetalHMDB
4,4-Dimethoxy-2-butanone, 9ciHMDB
4,4-DimethoxybutanoneHMDB
Acetoacetaldehyde 1-(dimethyl acetal)HMDB
Acetoacetaldehyde dimethyl acetalHMDB
Acetoacetaldehyde, 1-(dimethyl acetal)HMDB
Acetoacetaldehyde, 1-(dimethyl acetal) (6ci,7ci,8ci)HMDB
AcetylacetaldehyddimethylacetalHMDB
Acetylacetaldehyde dimethyl acetalHMDB
Acetylacetaldehyde dimethylacetalHMDB
beta -Oxobutyraldehyde dimethyl acetalHMDB
beta-Oxobutyraldehyde dimethyl acetalHMDB
BUTANAL,2-oxo,dimethyl acetalHMDB
FEMA 3381HMDB
Formylacetone dimethyl acetalHMDB
4,4-Dimethoxybutan-2-oneHMDB
β-oxobutyraldehyde dimethyl acetalbiospider
2-Butanone, 4,4-dimethoxy-biospider
3-oxobutanal, dimethyl acetalbiospider
4,4-Dimethoxy-2-butanone, 9CIdb_source
4,4-dimethoxybutan-2-onebiospider
Acetoacetaldehyde, 1-(dimethyl acetal) (6CI,7CI,8CI)biospider
Beta-oxobutyraldehyde dimethyl acetalbiospider
BUTANAL,2-OXO,DIMETHYL ACETALbiospider
Predicted Properties
PropertyValueSource
Water Solubility99.5 g/LALOGPS
logP0.03ALOGPS
logP0.45ChemAxon
logS-0.12ALOGPS
pKa (Strongest Acidic)17.4ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity33.13 m³·mol⁻¹ChemAxon
Polarizability13.79 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC6H12O3
IUPAC name4,4-dimethoxybutan-2-one
InChI IdentifierInChI=1S/C6H12O3/c1-5(7)4-6(8-2)9-3/h6H,4H2,1-3H3
InChI KeyPJCCSZUMZMCWSX-UHFFFAOYSA-N
Isomeric SMILESCOC(CC(C)=O)OC
Average Molecular Weight132.1577
Monoisotopic Molecular Weight132.07864425
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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentKetones
Alternative Parents
Substituents
  • Ketone
  • Acetal
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
OntologyShould have ontology for this compound
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 54.53%; H 9.15%; O 36.32%DFC
Melting PointNot Available
Boiling PointBp2 38°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-002f-9000000000-248141bca8e1165eafd7View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-002f-9000000000-248141bca8e1165eafd7View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-03d32fe8b0479dd437bcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00lr-1900000000-a25ce560c731f065f4aaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0159-3900000000-c86186a65402372b8b0cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ku-9200000000-d61fd218fef43c121083View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-1900000000-fff5a4751f6278585002View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-6900000000-d69bc18fd61f22744bfaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-067r-9100000000-3b533425df88ee07e18fView in MoNA
ChemSpider ID198921
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID228548
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33851
CRC / DFC (Dictionary of Food Compounds) IDDFR93-Y:HCQ93-Q
EAFUS ID2842
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1036051
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
ethereal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
musty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
nutty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
alcoholic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bitter
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference