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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:10 UTC
Update Date2022-03-07 02:53:15 UTC
HMDB IDHMDB0032155
Secondary Accession Numbers
  • HMDB32155
Metabolite Identification
Common NameAcetaldehyde 1,3-octanediol acetal
DescriptionAcetaldehyde 1,3-octanediol acetal, also known as 2-methyl-4-pentyl-1,3-dioxane, belongs to the class of organic compounds known as 1,3-dioxanes. These are organic compounds containing 1,3-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 3. Based on a literature review very few articles have been published on Acetaldehyde 1,3-octanediol acetal.
Structure
Data?1563862227
Synonyms
ValueSource
2-Methyl-4-pentyl-1,3-dioxaneHMDB
Chemical FormulaC10H20O2
Average Molecular Weight172.2646
Monoisotopic Molecular Weight172.146329884
IUPAC Name2-methyl-4-pentyl-1,3-dioxane
Traditional Name2-methyl-4-pentyl-1,3-dioxane
CAS Registry Number202188-43-0
SMILES
CCCCCC1CCOC(C)O1
InChI Identifier
InChI=1S/C10H20O2/c1-3-4-5-6-10-7-8-11-9(2)12-10/h9-10H,3-8H2,1-2H3
InChI KeyNZTUUEJEMACERX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,3-dioxanes. These are organic compounds containing 1,3-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 3.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDioxanes
Sub Class1,3-dioxanes
Direct Parent1,3-dioxanes
Alternative Parents
Substituents
  • Meta-dioxane
  • 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
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point219.00 to 220.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility169.9 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.858 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.46 g/LALOGPS
logP3.13ALOGPS
logP2.58ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity49.35 m³·mol⁻¹ChemAxon
Polarizability21.23 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]+140.62431661259
DarkChem[M-H]-136.84231661259
DeepCCS[M+H]+146.51430932474
DeepCCS[M-H]-143.42830932474
DeepCCS[M-2H]-180.63930932474
DeepCCS[M+Na]+155.87430932474
AllCCS[M+H]+140.832859911
AllCCS[M+H-H2O]+136.532859911
AllCCS[M+NH4]+144.832859911
AllCCS[M+Na]+146.032859911
AllCCS[M-H]-145.332859911
AllCCS[M+Na-2H]-146.732859911
AllCCS[M+HCOO]-148.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Acetaldehyde 1,3-octanediol acetalCCCCCC1CCOC(C)O11355.2Standard polar33892256
Acetaldehyde 1,3-octanediol acetalCCCCCC1CCOC(C)O11176.1Standard non polar33892256
Acetaldehyde 1,3-octanediol acetalCCCCCC1CCOC(C)O11167.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Acetaldehyde 1,3-octanediol acetal GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9700000000-dd43e418262e9af538f32017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Acetaldehyde 1,3-octanediol acetal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Acetaldehyde 1,3-octanediol 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 - Acetaldehyde 1,3-octanediol acetal 10V, Positive-QTOFsplash10-00di-7900000000-440b56a5c7a19294a01d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde 1,3-octanediol acetal 20V, Positive-QTOFsplash10-03fr-6900000000-e25755629a2f2fd350642016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde 1,3-octanediol acetal 40V, Positive-QTOFsplash10-052f-9000000000-2a896488695f36cdad762016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde 1,3-octanediol acetal 10V, Negative-QTOFsplash10-00di-1900000000-a27c311d5acb56762fa12016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde 1,3-octanediol acetal 20V, Negative-QTOFsplash10-074i-9700000000-4e56c6beb792e41721a42016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde 1,3-octanediol acetal 40V, Negative-QTOFsplash10-0007-9100000000-9dfbb8d434f1e66d6fb42016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde 1,3-octanediol acetal 10V, Positive-QTOFsplash10-00di-8900000000-948c4b9172ba8f7bfcd62021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde 1,3-octanediol acetal 20V, Positive-QTOFsplash10-0006-9000000000-b074b1ddc6663cf1ed8f2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde 1,3-octanediol acetal 40V, Positive-QTOFsplash10-056v-9400000000-b4f3d30d41bd589eedaf2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde 1,3-octanediol acetal 10V, Negative-QTOFsplash10-00di-0900000000-ec18ef166f3f74a32deb2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde 1,3-octanediol acetal 20V, Negative-QTOFsplash10-00di-1900000000-f2ccc364b84e288792652021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde 1,3-octanediol acetal 40V, Negative-QTOFsplash10-002f-9400000000-24e635b3e2a9634b78dc2021-09-25Wishart 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 IDFDB008884
KNApSAcK IDNot Available
Chemspider ID9280962
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11105826
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1594041
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .