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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:49 UTC
Update Date2021-09-14 15:48:24 UTC
HMDB IDHMDB0032440
Secondary Accession Numbers
  • HMDB32440
Metabolite Identification
Common NameNonanal propyleneglycol acetal
DescriptionNonanal propyleneglycol acetal, also known as 2-octyl-4-methyl-1, 3-dioxolane or 4-methyl-2-octyl-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 Nonanal propyleneglycol acetal.
Structure
Data?1563862263
Synonyms
ValueSource
2-Octyl-4-methyl-1, 3-dioxolaneHMDB
2-Octyl-4-methyl-1,3-dioxolaneHMDB
4-Methyl-2-octyl-1,3-dioxolaneHMDB
Chemical FormulaC12H24O2
Average Molecular Weight200.3178
Monoisotopic Molecular Weight200.177630012
IUPAC Name4-methyl-2-octyl-1,3-dioxolane
Traditional Name4-methyl-2-octyl-1,3-dioxolane
CAS Registry Number68391-39-9
SMILES
CCCCCCCCC1OCC(C)O1
InChI Identifier
InChI=1S/C12H24O2/c1-3-4-5-6-7-8-9-12-13-10-11(2)14-12/h11-12H,3-10H2,1-2H3
InChI KeyAGNUIQKIUPCFET-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

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.041 g/LALOGPS
logP10(3.67) g/LALOGPS
logP10(3.97) g/LChemAxon
logS10(-3.7) g/LALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity58.23 m³·mol⁻¹ChemAxon
Polarizability25.67 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+150.74131661259
DarkChem[M-H]-149.04331661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Nonanal propyleneglycol acetal GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-9200000000-ee9bf0c3e951974df3582017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Nonanal 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 - Nonanal propyleneglycol acetal 10V, Positive-QTOFsplash10-0udi-1290000000-70cf857d9bafe34f95072016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonanal propyleneglycol acetal 20V, Positive-QTOFsplash10-0udi-9550000000-e537ca48702bd0459ad12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonanal propyleneglycol acetal 40V, Positive-QTOFsplash10-052f-9100000000-a2559421eaddaab46f7c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonanal propyleneglycol acetal 10V, Negative-QTOFsplash10-0002-0900000000-6f8cacf86cf07da2d3292016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonanal propyleneglycol acetal 20V, Negative-QTOFsplash10-0002-5900000000-576213209e53a9e47bf12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonanal propyleneglycol acetal 40V, Negative-QTOFsplash10-00mo-5900000000-f9111b6a6f2531e1f20c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonanal propyleneglycol acetal 10V, Negative-QTOFsplash10-0002-0900000000-5daa97e98d10765ec4052021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonanal propyleneglycol acetal 20V, Negative-QTOFsplash10-0002-1900000000-02512b79add64c0931472021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonanal propyleneglycol acetal 40V, Negative-QTOFsplash10-054o-9600000000-05b3f7073c723e9311372021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonanal propyleneglycol acetal 10V, Positive-QTOFsplash10-0udl-9550000000-bd37c1b87772c8be57632021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonanal propyleneglycol acetal 20V, Positive-QTOFsplash10-0abc-9200000000-0594e373ac90a69da23b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonanal propyleneglycol acetal 40V, Positive-QTOFsplash10-052f-9000000000-ac62438006c584b799752021-09-23Wishart 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 IDFDB009940
KNApSAcK IDNot Available
Chemspider ID86265
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound95572
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.. .