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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:31 UTC
Update Date2022-03-07 02:53:16 UTC
HMDB IDHMDB0032211
Secondary Accession Numbers
  • HMDB32211
Metabolite Identification
Common NameDecanal propyleneglycol acetal
DescriptionDecanal propyleneglycol acetal, also known as decanal or 4-methyl-2-nonyl-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. Based on a literature review very few articles have been published on Decanal propyleneglycol acetal.
Structure
Data?1563862232
Synonyms
ValueSource
4-Methyl-2-nonyl-1,3-dioxolaneHMDB
DecanalHMDB
Decanal, propylene glycol acetalHMDB
Chemical FormulaC13H26O2
Average Molecular Weight214.3443
Monoisotopic Molecular Weight214.193280076
IUPAC Name4-methyl-2-nonyl-1,3-dioxolane
Traditional Name4-methyl-2-nonyl-1,3-dioxolane
CAS Registry Number5421-12-5
SMILES
CCCCCCCCCC1OCC(C)O1
InChI Identifier
InChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-10-13-14-11-12(2)15-13/h12-13H,3-11H2,1-2H3
InChI KeySJLDHKPBFAHHSI-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
Not AvailableNot 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 Solubility0.011 g/LALOGPS
logP4.22ALOGPS
logP4.41ChemAxon
logS-4.3ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity62.83 m³·mol⁻¹ChemAxon
Polarizability27.78 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]+153.27631661259
DarkChem[M-H]-153.07531661259
DeepCCS[M+H]+161.1230932474
DeepCCS[M-H]-157.230932474
DeepCCS[M-2H]-194.87930932474
DeepCCS[M+Na]+170.43730932474
AllCCS[M+H]+155.932859911
AllCCS[M+H-H2O]+152.232859911
AllCCS[M+NH4]+159.332859911
AllCCS[M+Na]+160.332859911
AllCCS[M-H]-159.832859911
AllCCS[M+Na-2H]-160.832859911
AllCCS[M+HCOO]-162.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Decanal propyleneglycol acetalCCCCCCCCCC1OCC(C)O11729.8Standard polar33892256
Decanal propyleneglycol acetalCCCCCCCCCC1OCC(C)O11487.0Standard non polar33892256
Decanal propyleneglycol acetalCCCCCCCCCC1OCC(C)O11538.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Decanal propyleneglycol acetal GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-9300000000-052ffb75edc0320353f72017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Decanal propyleneglycol acetal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Decanal 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 - Decanal propyleneglycol acetal 10V, Positive-QTOFsplash10-014i-1290000000-b0f214141a98aa1c25232016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decanal propyleneglycol acetal 20V, Positive-QTOFsplash10-014i-8960000000-764825e6b3c6d1c8aa8e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decanal propyleneglycol acetal 40V, Positive-QTOFsplash10-052f-9100000000-4235ad4c731f91c2286e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decanal propyleneglycol acetal 10V, Negative-QTOFsplash10-03di-0090000000-bc8254e61ae3668143192016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decanal propyleneglycol acetal 20V, Negative-QTOFsplash10-03di-9670000000-0137ead0bf2735a8f9cb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decanal propyleneglycol acetal 40V, Negative-QTOFsplash10-0ar9-4900000000-8e19887011ce2e90f6982016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decanal propyleneglycol acetal 10V, Negative-QTOFsplash10-03di-0290000000-4f73af814a63ba44020c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decanal propyleneglycol acetal 20V, Negative-QTOFsplash10-03di-2390000000-f04c8b185b764e23d0a52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decanal propyleneglycol acetal 40V, Negative-QTOFsplash10-0a4l-9500000000-b09d862fa25aa41e5c8b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decanal propyleneglycol acetal 10V, Positive-QTOFsplash10-014i-9580000000-c37dde5e1ab026025e3b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decanal propyleneglycol acetal 20V, Positive-QTOFsplash10-0a4l-9300000000-4c7bf7400b36a8bcb60b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decanal propyleneglycol acetal 40V, Positive-QTOFsplash10-052f-9000000000-1d573d8c289fa22fe1a72021-09-24Wishart 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 IDFDB009268
KNApSAcK IDNot Available
Chemspider ID86093
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound95397
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.. .