Hmdb loader
Survey
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:09 UTC
Update Date2022-03-07 02:53:18 UTC
HMDB IDHMDB0032317
Secondary Accession Numbers
  • HMDB32317
Metabolite Identification
Common NameHexanal hexyl isoamyl acetal
DescriptionHexanal hexyl isoamyl 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 hexyl isoamyl acetal is a sweet and green tasting compound. Based on a literature review very few articles have been published on Hexanal hexyl isoamyl acetal.
Structure
Data?1563862248
Synonyms
ValueSource
1,1-Bis(3-methylbutoxy)-hexaneHMDB
1,1-Bis(3-methylbutoxy)hexaneHMDB
Chemical FormulaC17H36O2
Average Molecular Weight272.4665
Monoisotopic Molecular Weight272.271530396
IUPAC Name1-(hexyloxy)-1-(3-methylbutoxy)hexane
Traditional Name1-(hexyloxy)-1-(3-methylbutoxy)hexane
CAS Registry Number896447-13-5
SMILES
CCCCCCOC(CCCCC)OCCC(C)C
InChI Identifier
InChI=1S/C17H36O2/c1-5-7-9-11-14-18-17(12-10-8-6-2)19-15-13-16(3)4/h16-17H,5-15H2,1-4H3
InChI KeyBFNIPPNBSJGEQI-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 Solubility6.2e-05 g/LALOGPS
logP6.07ALOGPS
logP6.21ChemAxon
logS-6.6ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity83.48 m³·mol⁻¹ChemAxon
Polarizability36.38 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]+168.87631661259
DarkChem[M-H]-165.91131661259
DeepCCS[M+H]+175.10730932474
DeepCCS[M-H]-171.30130932474
DeepCCS[M-2H]-208.25830932474
DeepCCS[M+Na]+184.06930932474
AllCCS[M+H]+180.132859911
AllCCS[M+H-H2O]+177.332859911
AllCCS[M+NH4]+182.732859911
AllCCS[M+Na]+183.432859911
AllCCS[M-H]-171.832859911
AllCCS[M+Na-2H]-173.332859911
AllCCS[M+HCOO]-174.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Hexanal hexyl isoamyl acetalCCCCCCOC(CCCCC)OCCC(C)C1831.6Standard polar33892256
Hexanal hexyl isoamyl acetalCCCCCCOC(CCCCC)OCCC(C)C1702.6Standard non polar33892256
Hexanal hexyl isoamyl acetalCCCCCCOC(CCCCC)OCCC(C)C1697.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Hexanal hexyl isoamyl acetal GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-9650000000-d68ca3fd1884cad9fb002017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hexanal hexyl isoamyl acetal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hexanal hexyl isoamyl 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 hexyl isoamyl acetal 10V, Positive-QTOFsplash10-00di-7390000000-6d4b00888dbc87cac20e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanal hexyl isoamyl acetal 20V, Positive-QTOFsplash10-0079-9200000000-2f7461261638c8d76d2a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanal hexyl isoamyl acetal 40V, Positive-QTOFsplash10-0abl-9000000000-8e9c5a34495969cc824c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanal hexyl isoamyl acetal 10V, Negative-QTOFsplash10-00di-4590000000-8a7f1a6f6843fecfe8582016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanal hexyl isoamyl acetal 20V, Negative-QTOFsplash10-0uys-7930000000-4437899d2ba6f4c0d72a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanal hexyl isoamyl acetal 40V, Negative-QTOFsplash10-014j-9500000000-1c1011d103b6bd4dbbf42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanal hexyl isoamyl acetal 10V, Positive-QTOFsplash10-00dr-9710000000-071e260b552fa030476b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanal hexyl isoamyl acetal 20V, Positive-QTOFsplash10-0fe0-9500000000-007a62ac03ae28e690df2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanal hexyl isoamyl acetal 40V, Positive-QTOFsplash10-05g3-9000000000-a09be89ca9853ef5411b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanal hexyl isoamyl acetal 10V, Negative-QTOFsplash10-00di-2290000000-da828c49e6461bfef6212021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanal hexyl isoamyl acetal 20V, Negative-QTOFsplash10-0frj-7940000000-cf859b2e930388191ce22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanal hexyl isoamyl acetal 40V, Negative-QTOFsplash10-0gba-3900000000-ab45980ccb4f7d29abaf2021-09-22Wishart 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 IDFDB009565
KNApSAcK IDNot Available
Chemspider ID21105913
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound57355543
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.. .