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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:38 UTC
Update Date2022-03-07 02:53:20 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. Based on a literature review very few articles have been published on 6-Methyl-5-hepten-2-one propyleneglycol acetal.
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
Physiological effect
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+144.23431661259
DarkChem[M-H]-140.9731661259
DeepCCS[M+H]+149.45530932474
DeepCCS[M-H]-146.56830932474
DeepCCS[M-2H]-182.8930932474
DeepCCS[M+Na]+158.48830932474
AllCCS[M+H]+144.032859911
AllCCS[M+H-H2O]+139.932859911
AllCCS[M+NH4]+147.732859911
AllCCS[M+Na]+148.832859911
AllCCS[M-H]-147.732859911
AllCCS[M+Na-2H]-148.932859911
AllCCS[M+HCOO]-150.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
6-Methyl-5-hepten-2-one propyleneglycol acetalCC1COC(C)(CCC=C(C)C)O11447.6Standard polar33892256
6-Methyl-5-hepten-2-one propyleneglycol acetalCC1COC(C)(CCC=C(C)C)O11192.2Standard non polar33892256
6-Methyl-5-hepten-2-one propyleneglycol acetalCC1COC(C)(CCC=C(C)C)O11176.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 6-Methyl-5-hepten-2-one propyleneglycol acetal GC-MS (Non-derivatized) - 70eV, Positivesplash10-066u-9400000000-d6a9ccafa715a73fe3542017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Methyl-5-hepten-2-one propyleneglycol acetal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Methyl-5-hepten-2-one propyleneglycol acetal 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 - 6-Methyl-5-hepten-2-one propyleneglycol acetal 10V, Positive-QTOFsplash10-000i-1900000000-a57a0d3ec5aa1336816d2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyl-5-hepten-2-one propyleneglycol acetal 20V, Positive-QTOFsplash10-014r-9800000000-87dd903c1f871ac191952016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyl-5-hepten-2-one propyleneglycol acetal 40V, Positive-QTOFsplash10-0ldi-9000000000-b7d26ffb3bfc327d603d2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyl-5-hepten-2-one propyleneglycol acetal 10V, Negative-QTOFsplash10-001i-2900000000-f0f2e3411a4995cac4612016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyl-5-hepten-2-one propyleneglycol acetal 20V, Negative-QTOFsplash10-00lr-3900000000-5ae9e762bd6e64021ad22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyl-5-hepten-2-one propyleneglycol acetal 40V, Negative-QTOFsplash10-056r-6900000000-71230dac1a018fb60d6e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyl-5-hepten-2-one propyleneglycol acetal 10V, Negative-QTOFsplash10-001i-0900000000-1d66788b3d280e7c2d912021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyl-5-hepten-2-one propyleneglycol acetal 20V, Negative-QTOFsplash10-053r-1900000000-9ac264f50d8e7d6c94c42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyl-5-hepten-2-one propyleneglycol acetal 40V, Negative-QTOFsplash10-0a4i-9300000000-1a17b0745ec826bc8bab2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyl-5-hepten-2-one propyleneglycol acetal 10V, Positive-QTOFsplash10-004r-3900000000-09785f1210fc0a6a596f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyl-5-hepten-2-one propyleneglycol acetal 20V, Positive-QTOFsplash10-0pc0-9500000000-c545668250c6ae572b6f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyl-5-hepten-2-one propyleneglycol acetal 40V, Positive-QTOFsplash10-0006-9100000000-72ca77c2fb94a96974e32021-09-23Wishart LabView Spectrum
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 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.. .