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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:51 UTC
Update Date2022-03-07 02:53:21 UTC
HMDB IDHMDB0032448
Secondary Accession Numbers
  • HMDB32448
Metabolite Identification
Common NameOctanal propyleneglycol acetal
DescriptionOctanal propyleneglycol acetal, also known as 2-heptyl-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. Based on a literature review very few articles have been published on Octanal propyleneglycol acetal.
Structure
Data?1563862264
Synonyms
ValueSource
2-Heptyl-4-methyl-1,3-dioxolaneHMDB
Chemical FormulaC11H22O2
Average Molecular Weight186.2912
Monoisotopic Molecular Weight186.161979948
IUPAC Name2-heptyl-4-methyl-1,3-dioxolane
Traditional Name2-heptyl-4-methyl-1,3-dioxolane
CAS Registry Number74094-61-4
SMILES
CCCCCCCC1OCC(C)O1
InChI Identifier
InChI=1S/C11H22O2/c1-3-4-5-6-7-8-11-12-9-10(2)13-11/h10-11H,3-9H2,1-2H3
InChI KeyPTJICCHLTNPHDB-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
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 Solubility0.16 g/LALOGPS
logP3.27ALOGPS
logP3.52ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity53.63 m³·mol⁻¹ChemAxon
Polarizability23.56 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]+144.93231661259
DarkChem[M-H]-144.04931661259
DeepCCS[M+H]+153.12130932474
DeepCCS[M-H]-149.50230932474
DeepCCS[M-2H]-187.17730932474
DeepCCS[M+Na]+162.46530932474
AllCCS[M+H]+146.332859911
AllCCS[M+H-H2O]+142.332859911
AllCCS[M+NH4]+150.032859911
AllCCS[M+Na]+151.132859911
AllCCS[M-H]-150.332859911
AllCCS[M+Na-2H]-151.532859911
AllCCS[M+HCOO]-152.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Octanal propyleneglycol acetalCCCCCCCC1OCC(C)O11489.3Standard polar33892256
Octanal propyleneglycol acetalCCCCCCCC1OCC(C)O11283.1Standard non polar33892256
Octanal propyleneglycol acetalCCCCCCCC1OCC(C)O11322.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Octanal propyleneglycol acetal GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-9100000000-1745a13a8745267365b52017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Octanal 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 - Octanal propyleneglycol acetal 10V, Negative-QTOFsplash10-000i-0900000000-aab8ee69285d0552b59f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octanal propyleneglycol acetal 20V, Negative-QTOFsplash10-000i-8900000000-f6c2b9129423f58808402017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octanal propyleneglycol acetal 40V, Negative-QTOFsplash10-01ta-6900000000-62f6ab0fd701425fa6b62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octanal propyleneglycol acetal 10V, Negative-QTOFsplash10-000i-0900000000-54d536989f5fd061da0e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octanal propyleneglycol acetal 20V, Negative-QTOFsplash10-000i-2900000000-4c551af6ca2e6403a99a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octanal propyleneglycol acetal 40V, Negative-QTOFsplash10-0a6u-9300000000-f3fcab598512262ff1e62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octanal propyleneglycol acetal 10V, Positive-QTOFsplash10-000i-1900000000-d9b7b8e32254143a9d642017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octanal propyleneglycol acetal 20V, Positive-QTOFsplash10-000i-9700000000-01ad09febc859ec706bd2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octanal propyleneglycol acetal 40V, Positive-QTOFsplash10-052f-9000000000-ab3698790154f61f0e8a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octanal propyleneglycol acetal 10V, Positive-QTOFsplash10-000i-5900000000-e5c080de97f7b20ff7ae2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octanal propyleneglycol acetal 20V, Positive-QTOFsplash10-0a4l-9200000000-cd24ab662e6bd773bf3c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octanal propyleneglycol acetal 40V, Positive-QTOFsplash10-052f-9000000000-5cee669c558b50933b502021-09-22Wishart 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 IDFDB009957
KNApSAcK IDNot Available
Chemspider ID486903
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound560109
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.. .