Record Information
Version1.0
Creation date2010-04-08 22:08:38 UTC
Update date2018-05-28 23:24:21 UTC
Primary IDFDB009564
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameHexanal dihexyl acetal
DescriptionHexanal dihexyl acetal, also known as 1,1-bis(hexyloxy)-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 dihexyl acetal is an extremely weak basic (essentially neutral) compound (based on its pKa). Hexanal dihexyl acetal is a mild, grassy, and green tasting compound.
CAS Number33673-65-3
Structure
Thumb
Synonyms
SynonymSource
1,1-Bis(hexyloxy)-hexaneHMDB
1,1-Bis(hexyloxy)hexaneHMDB
Hexane, 1,1-bis(hexyloxy)-biospider
Predicted Properties
PropertyValueSource
Water Solubility4.7e-05 g/LALOGPS
logP6.43ALOGPS
logP6.81ChemAxon
logS-6.8ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity88.13 m³·mol⁻¹ChemAxon
Polarizability38.85 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC18H38O2
IUPAC name1,1-bis(hexyloxy)hexane
InChI IdentifierInChI=1S/C18H38O2/c1-4-7-10-13-16-19-18(15-12-9-6-3)20-17-14-11-8-5-2/h18H,4-17H2,1-3H3
InChI KeyJAMIQGJXDPTFJL-UHFFFAOYSA-N
Isomeric SMILESCCCCCCOC(CCCCC)OCCCCCC
Average Molecular Weight286.4931
Monoisotopic Molecular Weight286.28718046
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSHexanal dihexyl acetal, non-derivatized, GC-MS Spectrumsplash10-000f-9100000000-73516d92d4f0236c340fSpectrum
GC-MSHexanal dihexyl acetal, non-derivatized, GC-MS Spectrumsplash10-000f-9100000000-73516d92d4f0236c340fSpectrum
Predicted GC-MSHexanal dihexyl acetal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000i-8980000000-6290a4bac34e955d8269Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-3290000000-46d982dc2b90e6054babSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9410000000-369469cbadf619046276Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052u-9010000000-ebcaec9c896b56832a08Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-1290000000-50399da77348bc3ed673Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ue9-5890000000-e3271370478dee21e381Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fsj-8910000000-44deb184b2a986819179Spectrum
NMRNot Available
ChemSpider ID105939
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID118530
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32316
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID1621
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1586941
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
mild
  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.
grassy
  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