Record Information
Version1.0
Creation date2010-04-08 22:08:38 UTC
Update date2018-05-28 23:24:22 UTC
Primary IDFDB009565
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameHexanal hexyl isoamyl acetal
DescriptionHexanal hexyl isoamyl acetal, also known as 1,1-bis(3-methylbutoxy)-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. Hexanal hexyl isoamyl acetal is an extremely weak basic (essentially neutral) compound (based on its pKa). Hexanal hexyl isoamyl acetal is a sweet and green tasting compound.
CAS Number896447-13-5
Structure
Thumb
Synonyms
SynonymSource
1,1-Bis(3-methylbutoxy)-hexaneHMDB
1,1-Bis(3-methylbutoxy)hexaneHMDB
Hexane, 1,1-bis(3-methylbutoxy)-biospider
Predicted 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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC17H36O2
IUPAC name1-(hexyloxy)-1-(3-methylbutoxy)hexane
InChI IdentifierInChI=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
Isomeric SMILESCCCCCCOC(CCCCC)OCCC(C)C
Average Molecular Weight272.4665
Monoisotopic Molecular Weight272.271530396
Classification
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

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-9650000000-d68ca3fd1884cad9fb00JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-7390000000-6d4b00888dbc87cac20eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0079-9200000000-2f7461261638c8d76d2aJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0abl-9000000000-8e9c5a34495969cc824cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-4590000000-8a7f1a6f6843fecfe858JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0uys-7930000000-4437899d2ba6f4c0d72aJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014j-9500000000-1c1011d103b6bd4dbbf4JSpectraViewer
ChemSpider ID21105913
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID57355543
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32317
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID1622
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1594021
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference