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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:39 UTC
Update Date2019-07-23 06:10:36 UTC
HMDB IDHMDB0032235
Secondary Accession Numbers
  • HMDB32235
Metabolite Identification
Common Name2,6-Dimethyl-5-heptenal propyleneglycol acetal
Description2,6-Dimethyl-5-heptenal propyleneglycol acetal, also known as 2-(1,5-dimethyl-4-hexenyl)-4-methyl-1,3-dioxolane, 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. 2,6-Dimethyl-5-heptenal propyleneglycol acetal is an extremely weak basic (essentially neutral) compound (based on its pKa). 2,6-Dimethyl-5-heptenal propyleneglycol acetal is a citrus and green tasting compound. Outside of the human body,.
Structure
Data?1563862236
Synonyms
ValueSource
2-(1,5-Dimethyl-4-hexenyl)-4-methyl-1,3-dioxolaneHMDB
Chemical FormulaC12H22O2
Average Molecular Weight198.3019
Monoisotopic Molecular Weight198.161979948
IUPAC Name4-methyl-2-(6-methylhept-5-en-2-yl)-1,3-dioxolane
Traditional Name4-methyl-2-(6-methylhept-5-en-2-yl)-1,3-dioxolane
CAS Registry Number74094-63-6
SMILES
CC(CCC=C(C)C)C1OCC(C)O1
InChI Identifier
InChI=1S/C12H22O2/c1-9(2)6-5-7-10(3)12-13-8-11(4)14-12/h6,10-12H,5,7-8H2,1-4H3
InChI KeyUVCDCGGGCGCIRU-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:

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 Solubility0.44 g/LALOGPS
logP3.46ALOGPS
logP3.44ChemAxon
logS-2.7ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity58.85 m³·mol⁻¹ChemAxon
Polarizability24.4 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000l-9300000000-816765865a3fd830ee4fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-1900000000-1d4dd858394c6b9e2eceSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0535-5900000000-db2b6620d7640339e081Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066u-9100000000-b76f1ba477805b5a2582Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-4cd0048b91b81d0518bdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052b-5900000000-6b7bb4cf09b69bff7b22Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-9800000000-402036886bcde9308c48Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB009315
KNApSAcK IDNot Available
Chemspider ID21105882
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound44153717
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.. .