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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:09 UTC
Update Date2021-09-14 15:47:02 UTC
HMDB IDHMDB0032318
Secondary Accession Numbers
  • HMDB32318
Metabolite Identification
Common NameHexanal octane-1,3-diol acetal
DescriptionHexanal octane-1,3-diol acetal 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 Hexanal octane-1,3-diol acetal.
Structure
Data?1563862248
Synonyms
ValueSource
(4S,6R)-4-Hexyl-2,6-dimethyl-1,3-dioxaneHMDB
Chemical FormulaC14H28O2
Average Molecular Weight228.3709
Monoisotopic Molecular Weight228.20893014
IUPAC Name2,4-dipentyl-1,3-dioxane
Traditional Name2,4-dipentyl-1,3-dioxane
CAS Registry Number202188-46-3
SMILES
CCCCCC1CCOC(CCCCC)O1
InChI Identifier
InChI=1S/C14H28O2/c1-3-5-7-9-13-11-12-15-14(16-13)10-8-6-4-2/h13-14H,3-12H2,1-2H3
InChI KeyJTGGXBHDIVDFHP-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
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 Solubility0.0052 g/LALOGPS
logP10(4.59) g/LALOGPS
logP10(4.55) g/LChemAxon
logS10(-4.6) g/LALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity67.62 m³·mol⁻¹ChemAxon
Polarizability29.32 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]+156.24631661259
DarkChem[M-H]-153.16931661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Hexanal octane-1,3-diol acetal GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-5900000000-e11e618ada7fc5a09a762017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hexanal octane-1,3-diol 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 - Hexanal octane-1,3-diol acetal 10V, Negative-QTOFsplash10-004i-0290000000-f5f251ec0778a167883a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanal octane-1,3-diol acetal 20V, Negative-QTOFsplash10-00or-2920000000-e725c5d358734d6a22b42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanal octane-1,3-diol acetal 40V, Negative-QTOFsplash10-000t-9500000000-31cdeb533afb454e3c242016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanal octane-1,3-diol acetal 10V, Negative-QTOFsplash10-004i-0090000000-aaa1334bcdf77ff34dd12021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanal octane-1,3-diol acetal 20V, Negative-QTOFsplash10-004i-0290000000-536e51782ffcb3f062db2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanal octane-1,3-diol acetal 40V, Negative-QTOFsplash10-004j-4910000000-fa05ffd2102305b804332021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanal octane-1,3-diol acetal 10V, Positive-QTOFsplash10-004i-9570000000-e7d2b63ca352762475232016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanal octane-1,3-diol acetal 20V, Positive-QTOFsplash10-03fs-8900000000-32276b88a69e49be0a3d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanal octane-1,3-diol acetal 40V, Positive-QTOFsplash10-052f-9100000000-ab62af39ef75d749df252016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanal octane-1,3-diol acetal 10V, Positive-QTOFsplash10-004i-3090000000-5df126ace4d073cfd2ab2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanal octane-1,3-diol acetal 20V, Positive-QTOFsplash10-055o-9020000000-2191cd08f8e1d6330cb82021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanal octane-1,3-diol acetal 40V, Positive-QTOFsplash10-0a5c-9000000000-5e1841095730101e5e7a2021-09-25Wishart 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 IDFDB009566
KNApSAcK IDNot Available
Chemspider ID13474667
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound526993
PDB IDNot Available
ChEBI ID542954
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.. .