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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:00:47 UTC
Update Date2022-03-07 02:55:52 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 a sweet, ethereal, and green tasting compound. 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. Based on a literature review very few articles have been published on 1,1-Dihexyloxyethane.
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
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point257.00 to 258.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility1.25 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP5.098 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+156.74831661259
DarkChem[M-H]-155.80131661259
DeepCCS[M+H]+161.22630932474
DeepCCS[M-H]-158.07530932474
DeepCCS[M-2H]-194.99730932474
DeepCCS[M+Na]+170.6630932474
AllCCS[M+H]+165.932859911
AllCCS[M+H-H2O]+162.832859911
AllCCS[M+NH4]+168.832859911
AllCCS[M+Na]+169.732859911
AllCCS[M-H]-162.432859911
AllCCS[M+Na-2H]-163.932859911
AllCCS[M+HCOO]-165.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,1-DihexyloxyethaneCCCCCCOC(C)OCCCCCC1676.1Standard polar33892256
1,1-DihexyloxyethaneCCCCCCOC(C)OCCCCCC1485.8Standard non polar33892256
1,1-DihexyloxyethaneCCCCCCOC(C)OCCCCCC1495.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1,1-Dihexyloxyethane EI-B (Non-derivatized)splash10-002o-9200000000-09f4b144ce6965a79fa22017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,1-Dihexyloxyethane EI-B (Non-derivatized)splash10-002o-9200000000-09f4b144ce6965a79fa22018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,1-Dihexyloxyethane GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-8910000000-896e7fecfe8149edac8f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,1-Dihexyloxyethane 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 - 1,1-Dihexyloxyethane 10V, Positive-QTOFsplash10-001i-3390000000-3e73d72f8e8b51a7d4262016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dihexyloxyethane 20V, Positive-QTOFsplash10-000i-9310000000-8f3294bedd65fa49b6a42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dihexyloxyethane 40V, Positive-QTOFsplash10-052u-9000000000-22bffe2cb547a61ea4882016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dihexyloxyethane 10V, Negative-QTOFsplash10-004i-1590000000-be9a9e49fb4e924496052016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dihexyloxyethane 20V, Negative-QTOFsplash10-002b-5930000000-ad2c7cc9bf08c40c19532016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dihexyloxyethane 40V, Negative-QTOFsplash10-0lzd-9200000000-997aaf422005295695002016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dihexyloxyethane 10V, Positive-QTOFsplash10-0019-9330000000-14757c764d4a4c6b9d912021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dihexyloxyethane 20V, Positive-QTOFsplash10-000i-9300000000-1f9de59654ddd55bb8682021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dihexyloxyethane 40V, Positive-QTOFsplash10-052f-9000000000-94b15ebd16060d8276512021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dihexyloxyethane 10V, Negative-QTOFsplash10-004l-8980000000-a73d23e1fbd48bc8778f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dihexyloxyethane 20V, Negative-QTOFsplash10-054o-9300000000-cce1e51d5f1061e407c42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dihexyloxyethane 40V, Negative-QTOFsplash10-03di-9300000000-a82b5ba72e058c92183d2021-09-24Wishart 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 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 IDNot Available
Good Scents IDrw1023911
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.. .