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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:00:47 UTC
Update Date2019-07-23 06:27:18 UTC
HMDB IDHMDB0038678
Secondary Accession Numbers
  • HMDB38678
Metabolite Identification
Common Name1,1-Dihexyloxyethane
Description1,1-Dihexyloxyethane belongs to the class of organic compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups. 1,1-Dihexyloxyethane is an extremely weak basic (essentially neutral) compound (based on its pKa). 1,1-Dihexyloxyethane is a sweet, ethereal, and green tasting compound. Outside of the human body, 1,1-Dihexyloxyethane has been detected, but not quantified in, fruits. This could make 1,1-dihexyloxyethane a potential biomarker for the consumption of these foods.
Structure
Data?1563863238
Synonyms
ValueSource
1,1'-(Ethylidenebis(oxy))bis-hexaneHMDB
1,1'-[Ethylidenebis(oxy)]bis-hexaneHMDB
1,1'-[Ethylidenebis(oxy)]bis[hexane], 9ciHMDB
1,1-Di(hexyloxy)ethaneHMDB
Acetaldehyde di-N-hexyl acetalHMDB
Acetaldehyde dihexyl acetalHMDB
Acetaldehyde, dihexyl acetalHMDB
Acetaldehyde, dihexyl acetal (8ci)HMDB
Ethylidenebis(oxy)dihexaneHMDB
Chemical FormulaC14H30O2
Average Molecular Weight230.3868
Monoisotopic Molecular Weight230.224580204
IUPAC Name1-[1-(hexyloxy)ethoxy]hexane
Traditional Name1-[1-(hexyloxy)ethoxy]hexane
CAS Registry Number5405-58-3
SMILES
CCCCCCOC(C)OCCCCCC
InChI Identifier
InChI=1S/C14H30O2/c1-4-6-8-10-12-15-14(3)16-13-11-9-7-5-2/h14H,4-13H2,1-3H3
InChI KeyVSFOOCQEJQKBSO-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentAcetals
Alternative Parents
Substituents
  • Acetal
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0014 g/LALOGPS
logP4.74ALOGPS
logP4.84ChemAxon
logS-5.2ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity69.86 m³·mol⁻¹ChemAxon
Polarizability30.74 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-002o-9200000000-09f4b144ce6965a79fa2Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-002o-9200000000-09f4b144ce6965a79fa2Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-8910000000-896e7fecfe8149edac8fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-3390000000-3e73d72f8e8b51a7d426Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9310000000-8f3294bedd65fa49b6a4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052u-9000000000-22bffe2cb547a61ea488Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1590000000-be9a9e49fb4e92449605Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002b-5930000000-ad2c7cc9bf08c40c1953Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0lzd-9200000000-997aaf42200529569500Spectrum
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 IDFDB018082
KNApSAcK IDNot Available
Chemspider ID20210
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21503
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .