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Record Information
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:27 UTC
Update Date2019-07-23 06:10:30 UTC
Secondary Accession Numbers
  • HMDB32200
Metabolite Identification
Common Namecis- and trans-Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate
Descriptioncis- and trans-Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate, also known as 1,3-dioxolane-2-acetic acid, 2,4-dimethyl-, ethyl ester or acetoacetic acid, ethyl ester, 1,2-propylene ketal, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. cis- and trans-Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
cis- And trans-ethyl 2,4-dimethyl-1,3-dioxolane-2-acetic acidGenerator
1,3-Dioxolane-2-acetic acid, 2,4-dimethyl-, ethyl esterHMDB
Acetoacetic acid, ethyl ester, 1,2-propylene ketalHMDB
Ethyl (2,4-dimethyl-1,3-dioxolan-2-yl)acetateHMDB
Ethyl 2, 4-dimethyl-1,3-dioxolane-2-acetateHMDB
Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetateHMDB
Ethyl acetoacetate propylene glycol ketalHMDB
Ethyl dimethyl dioxolane acetateHMDB
Chemical FormulaC9H16O4
Average Molecular Weight188.2209
Monoisotopic Molecular Weight188.104859
IUPAC Nameethyl 2-(2,4-dimethyl-1,3-dioxolan-2-yl)acetate
Traditional Nameethyl 2-(2,4-dimethyl-1,3-dioxolan-2-yl)acetate
CAS Registry Number6290-17-1
InChI Identifier
Chemical Taxonomy
Description belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
  • Ketal
  • Fatty acid ester
  • Meta-dioxolane
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Acetal
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available

Route of exposure:


Biological location:


Naturally occurring process:


Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
Water Solubility35 g/LALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area44.76 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity46.57 m³·mol⁻¹ChemAxon
Polarizability19.72 ųChemAxon
Number of Rings1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ufr-7900000000-63474ed11fc6a85e1451Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1900000000-a1aea8d7e3c043dc2694Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-4900000000-c5f6870581fd024b2501Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00tg-9100000000-0824cc156e115e291813Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000l-2900000000-9d8ea61e3f3ba1722560Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kp-4900000000-1d8b7aa9667f46bf2abaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01t9-7900000000-67446b8db35780acf915Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB009181
KNApSAcK IDNot Available
Chemspider ID86088
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound95392
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). EAFUS: Everything Added to Food in the United States.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.