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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:28 UTC
Update Date2021-09-14 15:45:38 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. Based on a literature review very few articles have been published on cis- and trans-2-Isopropyl-4-methyl-1,3-dioxolane.
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

Biological location

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility26.8 g/LALOGPS
logP10(1.09) g/LALOGPS
logP10(1.78) g/LChemAxon
logS10(-0.69) g/LALOGPS
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
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+129.33831661259
DarkChem[M-H]-124.9731661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - cis- and trans-2-Isopropyl-4-methyl-1,3-dioxolane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-23686ade132bec86e4c22017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - cis- and trans-2-Isopropyl-4-methyl-1,3-dioxolane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - cis- and trans-2-Isopropyl-4-methyl-1,3-dioxolane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis- and trans-2-Isopropyl-4-methyl-1,3-dioxolane 10V, Positive-QTOFsplash10-001i-3900000000-7baec9568393215091542016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis- and trans-2-Isopropyl-4-methyl-1,3-dioxolane 20V, Positive-QTOFsplash10-001l-8900000000-aab7689b8dca3c6e36c72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis- and trans-2-Isopropyl-4-methyl-1,3-dioxolane 40V, Positive-QTOFsplash10-052f-9000000000-853c54e49d1b88e2aabb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis- and trans-2-Isopropyl-4-methyl-1,3-dioxolane 10V, Negative-QTOFsplash10-004i-0900000000-9201a08926a67f1ea8d52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis- and trans-2-Isopropyl-4-methyl-1,3-dioxolane 20V, Negative-QTOFsplash10-004i-9800000000-bcc8dfdbc8f97100c30c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis- and trans-2-Isopropyl-4-methyl-1,3-dioxolane 40V, Negative-QTOFsplash10-05fs-9000000000-026f9294e1bbc8490bad2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis- and trans-2-Isopropyl-4-methyl-1,3-dioxolane 10V, Negative-QTOFsplash10-004r-9800000000-c141e899c8f1bd0410b42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis- and trans-2-Isopropyl-4-methyl-1,3-dioxolane 20V, Negative-QTOFsplash10-052r-9100000000-a714a6668b948209c80b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis- and trans-2-Isopropyl-4-methyl-1,3-dioxolane 40V, Negative-QTOFsplash10-0a4l-9000000000-650a617aeb79a5cda0c12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis- and trans-2-Isopropyl-4-methyl-1,3-dioxolane 10V, Positive-QTOFsplash10-0a4i-9000000000-fa99423871f563b92d7a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis- and trans-2-Isopropyl-4-methyl-1,3-dioxolane 20V, Positive-QTOFsplash10-0596-9000000000-d9642e2cec92a9503b8f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis- and trans-2-Isopropyl-4-methyl-1,3-dioxolane 40V, Positive-QTOFsplash10-052f-9000000000-d2bf38a2aaa98d335a4f2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
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
MarkerDB IDNot Available
Good Scents 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.. .