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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:08 UTC
Update Date2022-03-07 02:53:18 UTC
HMDB IDHMDB0032316
Secondary Accession Numbers
  • HMDB32316
Metabolite Identification
Common NameHexanal dihexyl acetal
DescriptionHexanal dihexyl acetal 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. Hexanal dihexyl acetal is a mild, grassy, and green tasting compound. Based on a literature review very few articles have been published on Hexanal dihexyl acetal.
Structure
Data?1563862248
Synonyms
ValueSource
1,1-Bis(hexyloxy)-hexaneHMDB
1,1-Bis(hexyloxy)hexaneHMDB
Chemical FormulaC18H38O2
Average Molecular Weight286.4931
Monoisotopic Molecular Weight286.28718046
IUPAC Name1,1-bis(hexyloxy)hexane
Traditional Name1,1-bis(hexyloxy)hexane
CAS Registry Number33673-65-3
SMILES
CCCCCCOC(CCCCC)OCCCCCC
InChI Identifier
InChI=1S/C18H38O2/c1-4-7-10-13-16-19-18(15-12-9-6-3)20-17-14-11-8-5-2/h18H,4-17H2,1-3H3
InChI KeyJAMIQGJXDPTFJL-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
Process
Role
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 Solubility4.7e-05 g/LALOGPS
logP6.43ALOGPS
logP6.81ChemAxon
logS-6.8ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity88.13 m³·mol⁻¹ChemAxon
Polarizability38.85 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+170.95131661259
DarkChem[M-H]-170.50731661259
DeepCCS[M+H]+174.10330932474
DeepCCS[M-H]-171.34430932474
DeepCCS[M-2H]-206.91430932474
DeepCCS[M+Na]+182.66430932474
AllCCS[M+H]+185.432859911
AllCCS[M+H-H2O]+182.832859911
AllCCS[M+NH4]+187.832859911
AllCCS[M+Na]+188.532859911
AllCCS[M-H]-177.132859911
AllCCS[M+Na-2H]-178.332859911
AllCCS[M+HCOO]-179.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Hexanal dihexyl acetalCCCCCCOC(CCCCC)OCCCCCC2019.6Standard polar33892256
Hexanal dihexyl acetalCCCCCCOC(CCCCC)OCCCCCC1841.4Standard non polar33892256
Hexanal dihexyl acetalCCCCCCOC(CCCCC)OCCCCCC1829.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Hexanal dihexyl acetal EI-B (Non-derivatized)splash10-000f-9100000000-73516d92d4f0236c340f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Hexanal dihexyl acetal EI-B (Non-derivatized)splash10-000f-9100000000-73516d92d4f0236c340f2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hexanal dihexyl acetal GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-8980000000-6290a4bac34e955d82692017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hexanal dihexyl acetal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hexanal dihexyl 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 dihexyl acetal 10V, Positive-QTOFsplash10-000i-3290000000-46d982dc2b90e6054bab2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanal dihexyl acetal 20V, Positive-QTOFsplash10-000i-9410000000-369469cbadf6190462762016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanal dihexyl acetal 40V, Positive-QTOFsplash10-052u-9010000000-ebcaec9c896b56832a082016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanal dihexyl acetal 10V, Negative-QTOFsplash10-000i-1290000000-50399da77348bc3ed6732016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanal dihexyl acetal 20V, Negative-QTOFsplash10-0ue9-5890000000-e3271370478dee21e3812016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanal dihexyl acetal 40V, Negative-QTOFsplash10-0fsj-8910000000-44deb184b2a9868191792016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanal dihexyl acetal 10V, Negative-QTOFsplash10-000i-0290000000-9a235d9bb960d93025f92021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanal dihexyl acetal 20V, Negative-QTOFsplash10-0udr-2890000000-e7ee18ad683b29716ec52021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanal dihexyl acetal 40V, Negative-QTOFsplash10-0fba-3900000000-28a7a163e84ddf394da92021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanal dihexyl acetal 10V, Positive-QTOFsplash10-000i-9420000000-3e5d6e1408f12e6d67282021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanal dihexyl acetal 20V, Positive-QTOFsplash10-000i-9200000000-d2bdf7d00dec036de9652021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanal dihexyl acetal 40V, Positive-QTOFsplash10-053i-9600000000-fe4d58c1fe3470ad87812021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • 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 IDFDB009564
KNApSAcK IDNot Available
Chemspider ID105939
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound118530
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.. .