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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:09 UTC
Update Date2019-07-23 06:10:26 UTC
HMDB IDHMDB0032153
Secondary Accession Numbers
  • HMDB32153
Metabolite Identification
Common NameAcetaldehyde diisoamyl acetal
DescriptionAcetaldehyde diisoamyl acetal, also known as 1,1-bis(isopentyloxy)-ethane or 1,1-di-3-methylbutoxyethane, 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 diisoamyl acetal is an extremely weak basic (essentially neutral) compound (based on its pKa). Acetaldehyde diisoamyl acetal is an alcoholic, ethereal, and fermented tasting compound. Outside of the human body,.
Structure
Data?1563862226
Synonyms
ValueSource
1,1-Bis(isopentyloxy)-ethaneHMDB
1,1-Bis(isopentyloxy)ethaneHMDB
1,1-Di-3-methylbutoxyethaneHMDB
3-Methyl-1-[1-(3-methylbutoxy)ethoxy]-butaneHMDB
Acetaldehyde, diisopentyl acetal (6ci,7ci,8ci)HMDB
Butane, 1,1'-[ethylidenebis(oxy)]bis[3-methyl- (9ci)HMDB
Chemical FormulaC12H26O2
Average Molecular Weight202.3336
Monoisotopic Molecular Weight202.193280076
IUPAC Name3-methyl-1-[1-(3-methylbutoxy)ethoxy]butane
Traditional Name3-methyl-1-[1-(3-methylbutoxy)ethoxy]butane
CAS Registry Number13002-09-0
SMILES
CC(C)CCOC(C)OCCC(C)C
InChI Identifier
InChI=1S/C12H26O2/c1-10(2)6-8-13-12(5)14-9-7-11(3)4/h10-12H,6-9H2,1-5H3
InChI KeyLXKCTPBHCJDSKC-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 Solubility0.062 g/LALOGPS
logP4.01ALOGPS
logP3.64ChemAxon
logS-3.5ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity60.55 m³·mol⁻¹ChemAxon
Polarizability25.99 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)splash10-00dl-9200000000-e100a89de7c676554608Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dl-9200000000-e100a89de7c676554608Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01bc-9700000000-6c30f1b66283cfa66e2bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-4290000000-fceb3a6cad1d65951515Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9110000000-f70d54e12befe104c3c6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fr-9000000000-f010381821fd267cd51cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-3490000000-a2c24dae87cee9c26b99Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0kai-8930000000-82f69b7652f70b50a6c3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bt9-9100000000-3ea51290c8973fb8a7c3Spectrum
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 IDFDB008882
KNApSAcK IDNot Available
Chemspider ID74912
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound83036
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.. .