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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 IDHMDB0032203
Secondary Accession Numbers
  • HMDB32203
Metabolite Identification
Common Namecis- and trans-2-Isobutyl-4-methyl-1,3-dioxolane
Descriptioncis- and trans-2-Isobutyl-4-methyl-1,3-dioxolane is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")
Structure
Data?1563862231
Synonyms
ValueSource
1,3-Dioxolane, 4-methyl-2-(2-methylpropyl), cisHMDB
1,3-Dioxolane, 4-methyl-2-(2-methylpropyl), transHMDB
2-Isobutyl-4-methyl-1,3-dioxolaneHMDB
4-Methyl-2-(2-methylpropyl)-1,3-dioxolaneHMDB
iso-Valeraldehyde propyleneglycol acetal 1HMDB
iso-Valeraldehyde propyleneglycol acetal 2HMDB
Isovaleraldehyde propylene glycol acetalHMDB
Chemical FormulaC8H16O2
Average Molecular Weight144.2114
Monoisotopic Molecular Weight144.115029756
IUPAC Name4-methyl-2-(2-methylpropyl)-1,3-dioxolane
Traditional Name4-methyl-2-(2-methylpropyl)-1,3-dioxolane
CAS Registry Number18433-93-7
SMILES
CC(C)CC1OCC(C)O1
InChI Identifier
InChI=1S/C8H16O2/c1-6(2)4-8-9-5-7(3)10-8/h6-8H,4-5H2,1-3H3
InChI KeyPDVLTWPJDBXATJ-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound 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
  • 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 Solubility6.8 g/LALOGPS
logP1.84ALOGPS
logP2.03ChemAxon
logS-1.3ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity39.78 m³·mol⁻¹ChemAxon
Polarizability17.06 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-054o-9200000000-37bf22c0ebe0b48e1223JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-3900000000-34174e01419008f6c74cJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0007-9300000000-91c6f524aead86253c06JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-24c70c6fad0004124ffeJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-1900000000-dd9bbab03e4b59f1e298JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9800000000-008cef5b41da503cea70JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0670-9100000000-721c594bf716ae30ace4JSpectraViewer | MoNA
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
FoodDB IDFDB009184
KNApSAcK IDNot Available
Chemspider ID78233
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound86733
PDB IDNot Available
ChEBI 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.. .