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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:10 UTC
Update Date2022-03-07 02:53:15 UTC
HMDB IDHMDB0032154
Secondary Accession Numbers
  • HMDB32154
Metabolite Identification
Common NameAcetaldehyde hexyl isoamyl acetal
DescriptionAcetaldehyde hexyl isoamyl acetal, also known as 1-[1-(3-methylbutoxy)ethoxy]-hexane, 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. Based on a literature review very few articles have been published on Acetaldehyde hexyl isoamyl acetal.
Structure
Data?1563862227
Synonyms
ValueSource
1-[1-(3-Methylbutoxy)ethoxy]-hexaneHMDB
Chemical FormulaC13H28O2
Average Molecular Weight216.3602
Monoisotopic Molecular Weight216.20893014
IUPAC Name1-[1-(hexyloxy)ethoxy]-3-methylbutane
Traditional Name1-[1-(hexyloxy)ethoxy]-3-methylbutane
CAS Registry Number233665-90-2
SMILES
CCCCCCOC(C)OCCC(C)C
InChI Identifier
InChI=1S/C13H28O2/c1-5-6-7-8-10-14-13(4)15-11-9-12(2)3/h12-13H,5-11H2,1-4H3
InChI KeyPUXHYFFHRDAFHP-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
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point82.00 °C. @ 26.00 mm HgThe Good Scents Company Information System
Water Solubility4.51 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.942 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.011 g/LALOGPS
logP4.46ALOGPS
logP4.24ChemAxon
logS-4.3ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity65.21 m³·mol⁻¹ChemAxon
Polarizability28.4 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+153.72231661259
DarkChem[M-H]-151.19631661259
DeepCCS[M+H]+160.69430932474
DeepCCS[M-H]-156.67430932474
DeepCCS[M-2H]-194.44430932474
DeepCCS[M+Na]+170.10830932474
AllCCS[M+H]+159.532859911
AllCCS[M+H-H2O]+156.132859911
AllCCS[M+NH4]+162.532859911
AllCCS[M+Na]+163.432859911
AllCCS[M-H]-158.332859911
AllCCS[M+Na-2H]-159.932859911
AllCCS[M+HCOO]-161.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Acetaldehyde hexyl isoamyl acetalCCCCCCOC(C)OCCC(C)C1482.4Standard polar33892256
Acetaldehyde hexyl isoamyl acetalCCCCCCOC(C)OCCC(C)C1350.9Standard non polar33892256
Acetaldehyde hexyl isoamyl acetalCCCCCCOC(C)OCCC(C)C1342.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Acetaldehyde hexyl isoamyl acetal EI-B (Non-derivatized)splash10-006x-9100000000-d2dd67a93bb3771e285b2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Acetaldehyde hexyl isoamyl acetal EI-B (Non-derivatized)splash10-006x-9100000000-d2dd67a93bb3771e285b2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Acetaldehyde hexyl isoamyl acetal GC-MS (Non-derivatized) - 70eV, Positivesplash10-01b9-9600000000-435638bc45491701a5d82017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Acetaldehyde 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 - Acetaldehyde hexyl isoamyl acetal 10V, Positive-QTOFsplash10-014i-9780000000-a07d1b5f6c957cc46f5b2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde hexyl isoamyl acetal 20V, Positive-QTOFsplash10-0079-9200000000-b10b6958e4f140ae421d2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde hexyl isoamyl acetal 40V, Positive-QTOFsplash10-0abl-9000000000-b1e88c361a6997e570e32016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde hexyl isoamyl acetal 10V, Negative-QTOFsplash10-014i-4970000000-e60d497b614316a2e3332016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde hexyl isoamyl acetal 20V, Negative-QTOFsplash10-0532-7910000000-876c33825108e36639eb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde hexyl isoamyl acetal 40V, Negative-QTOFsplash10-0bt9-9100000000-2e5771ee58ada435fb1c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde hexyl isoamyl acetal 10V, Positive-QTOFsplash10-05tu-9100000000-8534661b8f8b2e86971c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde hexyl isoamyl acetal 20V, Positive-QTOFsplash10-05g0-9000000000-1ab452db29ab5589a7de2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde hexyl isoamyl acetal 40V, Positive-QTOFsplash10-0596-9000000000-07aad6f22f2d14f9eeed2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde hexyl isoamyl acetal 10V, Negative-QTOFsplash10-004l-5910000000-9535179f1e76c1ad0b612021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde hexyl isoamyl acetal 20V, Negative-QTOFsplash10-0006-9100000000-aab0f638be91c4bb8a682021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde hexyl isoamyl acetal 40V, Negative-QTOFsplash10-01ox-9100000000-f62c2d7d13efefffbd2e2021-09-24Wishart 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 IDFDB008883
KNApSAcK IDNot Available
Chemspider ID24607184
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53422473
PDB IDNot Available
ChEBI ID173623
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1594231
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .