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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:10 UTC
Update Date2019-07-23 06:10:27 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. Acetaldehyde hexyl isoamyl acetal is an extremely weak basic (essentially neutral) compound (based on its pKa). Acetaldehyde hexyl isoamyl acetal is a sweet and fruity tasting compound. Outside of the human body,.
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
Disposition

Biological location:

Source:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted 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
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-006x-9100000000-d2dd67a93bb3771e285bSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-006x-9100000000-d2dd67a93bb3771e285bSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01b9-9600000000-435638bc45491701a5d8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-9780000000-a07d1b5f6c957cc46f5bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0079-9200000000-b10b6958e4f140ae421dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0abl-9000000000-b1e88c361a6997e570e3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-4970000000-e60d497b614316a2e333Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0532-7910000000-876c33825108e36639ebSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bt9-9100000000-2e5771ee58ada435fb1cSpectrum
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 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. (). EAFUS: Everything Added to Food in the United States.. .