You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:28 UTC
Update Date2019-07-23 06:10:31 UTC
HMDB IDHMDB0032204
Secondary Accession Numbers
  • HMDB32204
Metabolite Identification
Common Namecis- and trans-2-Isopropyl-4-methyl-1,3-dioxolane
Descriptioncis- and trans-2-Isopropyl-4-methyl-1,3-dioxolane, also known as iso-butyl aldehyde propylene glycol acetal 1 or 1,3-dioxolane, 4-methyl-2-(1-methylethyl), cis, belongs to the class of organic compounds known as 1,3-dioxolanes. These are organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3. cis- and trans-2-Isopropyl-4-methyl-1,3-dioxolane is an extremely weak basic (essentially neutral) compound (based on its pKa). cis- and trans-2-Isopropyl-4-methyl-1,3-dioxolane is a winey. It is used as a food additive .
Structure
Data?1563862231
Synonyms
ValueSource
1,3-Dioxolane, 4-methyl-2-(1-methylethyl), cisHMDB
1,3-Dioxolane, 4-methyl-2-(1-methylethyl), transHMDB
2-Isopropyl-4-methyl-1,3-dioxolaneHMDB
4-Methyl-2-(1-methylethyl)-1,3-dioxolaneHMDB
cis-2-Isopropyl-4-methyl-1,3-dioxolaneHMDB
Iso-butyl aldehyde propylene glycol acetal 1HMDB
Iso-butyl aldehyde propylene glycol acetal 2HMDB
Isobutyraldehyde, propylene glycol acetalHMDB
Chemical FormulaC7H14O2
Average Molecular Weight130.1849
Monoisotopic Molecular Weight130.099379692
IUPAC Name4-methyl-2-(propan-2-yl)-1,3-dioxolane
Traditional Name2-isopropyl-4-methyl-1,3-dioxolane
CAS Registry Number67879-60-1
SMILES
CC(C)C1OCC(C)O1
InChI Identifier
InChI=1S/C7H14O2/c1-5(2)7-8-4-6(3)9-7/h5-7H,4H2,1-3H3
InChI KeyNWXXKKDLGZLEGH-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1,3-dioxolanes. These are organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDioxolanes
Sub Class1,3-dioxolanes
Direct Parent1,3-dioxolanes
Alternative Parents
Substituents
  • Meta-dioxolane
  • Oxacycle
  • Acetal
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility26.8 g/LALOGPS
logP1.09ALOGPS
logP1.78ChemAxon
logS-0.69ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.04 m³·mol⁻¹ChemAxon
Polarizability15.11 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-23686ade132bec86e4c2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-3900000000-7baec956839321509154Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001l-8900000000-aab7689b8dca3c6e36c7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-853c54e49d1b88e2aabbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-9201a08926a67f1ea8d5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9800000000-bcc8dfdbc8f97100c30cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fs-9000000000-026f9294e1bbc8490badSpectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
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 IDFDB009185
KNApSAcK IDNot Available
Chemspider ID88916
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound98461
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .