Record Information
Version1.0
Creation date2010-04-08 22:07:56 UTC
Update date2019-11-26 03:02:08 UTC
Primary IDFDB008118
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDimethyl malonate
DescriptionDimethyl malonate, also known as dimethyl malonic acid, belongs to dicarboxylic acids and derivatives class of compounds. Those are organic compounds containing exactly two carboxylic acid groups. Dimethyl malonate is soluble (in water) and a very weakly acidic compound (based on its pKa). Dimethyl malonate is a fruity tasting compound found in pineapple, which makes dimethyl malonate a potential biomarker for the consumption of this food product.
CAS Number108-59-8
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility137 g/LALOGPS
logP0.08ALOGPS
logP-0.039ChemAxon
logS0.02ALOGPS
pKa (Strongest Acidic)12.9ChemAxon
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity28.53 m³·mol⁻¹ChemAxon
Polarizability12.3 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC5H8O4
IUPAC name1,3-dimethyl propanedioate
InChI IdentifierInChI=1S/C5H8O4/c1-8-4(6)3-5(7)9-2/h3H2,1-2H3
InChI KeyBEPAFCGSDWSTEL-UHFFFAOYSA-N
Isomeric SMILESCOC(=O)CC(=O)OC
Average Molecular Weight132.1146
Monoisotopic Molecular Weight132.042258744
Classification
Description Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassDicarboxylic acids and derivatives
Direct ParentDicarboxylic acids and derivatives
Alternative Parents
Substituents
  • 1,3-dicarbonyl compound
  • Dicarboxylic acid or derivatives
  • Methyl ester
  • Carboxylic acid ester
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSDimethyl malonate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0kh9-9700000000-1bb0e3882d36980b644aSpectrum
Predicted GC-MSDimethyl malonate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f89-0900000000-39aaac7fe5342b35121f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f89-1900000000-3d3540d0f8c3efe92c772016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fk9-9400000000-5e7240ac1297fe0aa29c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-4900000000-b5d2f4416cf152eb1d122016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001j-7900000000-63490232d8de434a6b2e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9100000000-b2408ef5e6981de720d42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f6x-9700000000-52bdbf3ec158dc078f392021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-053l-9100000000-0abbced7a0097b09c5b62021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-65fc30275961c25c97372021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-008a-9400000000-4912f28d5a3aa398c03f2021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kg-9000000000-86034907d3258b7847ed2021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-006x-9000000000-886a09fdc4570cc7531d2021-10-12View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID7943
Pubchem Substance IDNot Available
ChEBI ID500698
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDDCG89-D:DCG90-X
EAFUS IDNot Available
Dr. Duke IDDIMETHYL-MALONATE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1020321
SuperScent IDNot Available
Wikipedia IDDimethyl_malonate
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).