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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:38 UTC
Update Date2019-07-23 06:10:59 UTC
HMDB IDHMDB0032404
Secondary Accession Numbers
  • HMDB32404
Metabolite Identification
Common Name6-Methyl-5-hepten-2-one propyleneglycol acetal
Description6-Methyl-5-hepten-2-one propyleneglycol acetal, also known as 2,4-dimethyl-2-(4-methyl-3-penten-1-yl)-1,3-dioxolane, belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals. 6-Methyl-5-hepten-2-one propyleneglycol acetal is an extremely weak basic (essentially neutral) compound (based on its pKa). 6-Methyl-5-hepten-2-one propyleneglycol acetal is a citrus, fatty, and green tasting compound. Outside of the human body,.
Structure
Data?1563862259
Synonyms
ValueSource
2,4-Dimethyl-2-(4-methyl-3-penten-1-yl)-1,3-dioxolaneHMDB
2,4-Dimethyl-2-(4-methyl-3-pentenyl)-1,3-dioxolaneHMDB
2,4-Dimethyl-2-(4-methylpent-3-enyl)-1,3-dioxolaneHMDB
Chemical FormulaC11H20O2
Average Molecular Weight184.2753
Monoisotopic Molecular Weight184.146329884
IUPAC Name2,4-dimethyl-2-(4-methylpent-3-en-1-yl)-1,3-dioxolane
Traditional Name2,4-dimethyl-2-(4-methylpent-3-en-1-yl)-1,3-dioxolane
CAS Registry Number68258-95-7
SMILES
CC1COC(C)(CCC=C(C)C)O1
InChI Identifier
InChI=1S/C11H20O2/c1-9(2)6-5-7-11(4)12-8-10(3)13-11/h6,10H,5,7-8H2,1-4H3
InChI KeyWBZMYLUNPPFHTA-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentKetals
Alternative Parents
Substituents
  • Ketal
  • Meta-dioxolane
  • Oxacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • 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 Solubility0.84 g/LALOGPS
logP2.8ALOGPS
logP2.76ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity54.85 m³·mol⁻¹ChemAxon
Polarizability21.99 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, Positivesplash10-066u-9400000000-d6a9ccafa715a73fe354Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1900000000-a57a0d3ec5aa1336816dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014r-9800000000-87dd903c1f871ac19195Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ldi-9000000000-b7d26ffb3bfc327d603dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-2900000000-f0f2e3411a4995cac461Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00lr-3900000000-5ae9e762bd6e64021ad2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-6900000000-71230dac1a018fb60d6eSpectrum
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 IDFDB009839
KNApSAcK IDNot Available
Chemspider ID98237
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound109257
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .