Record Information
Version1.0
Creation date2010-04-08 22:08:18 UTC
Update date2018-05-28 23:20:17 UTC
Primary IDFDB008884
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAcetaldehyde 1,3-octanediol acetal
DescriptionAcetaldehyde 1,3-octanediol acetal, also known as 2-methyl-4-pentyl-1,3-dioxane, belongs to the class of organic compounds known as 1,3-dioxanes. These are organic compounds containing 1,3-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 3. Acetaldehyde 1,3-octanediol acetal is an extremely weak basic (essentially neutral) compound (based on its pKa). Acetaldehyde 1,3-octanediol acetal is an ethereal and green tasting compound.
CAS Number202188-43-0
Structure
Thumb
Synonyms
SynonymSource
2-Methyl-4-pentyl-1,3-dioxaneHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.47 g/LALOGPS
logP3.13ALOGPS
logP2.58ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity49.35 m³·mol⁻¹ChemAxon
Polarizability21.23 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H20O2
IUPAC name2-methyl-4-pentyl-1,3-dioxane
InChI IdentifierInChI=1S/C10H20O2/c1-3-4-5-6-10-7-8-11-9(2)12-10/h9-10H,3-8H2,1-2H3
InChI KeyNZTUUEJEMACERX-UHFFFAOYSA-N
Isomeric SMILESCCCCCC1CCOC(C)O1
Average Molecular Weight172.2646
Monoisotopic Molecular Weight172.146329884
Classification
Description belongs to the class of organic compounds known as 1,3-dioxanes. These are organic compounds containing 1,3-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 3.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDioxanes
Sub Class1,3-dioxanes
Direct Parent1,3-dioxanes
Alternative Parents
Substituents
  • Meta-dioxane
  • Oxacycle
  • Acetal
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
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, Positivesplash10-004i-9700000000-dd43e418262e9af538f3JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-7900000000-440b56a5c7a19294a01dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03fr-6900000000-e25755629a2f2fd35064JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-2a896488695f36cdad76JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-1900000000-a27c311d5acb56762fa1JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-074i-9700000000-4e56c6beb792e41721a4JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0007-9100000000-9dfbb8d434f1e66d6fb4JSpectraViewer
ChemSpider ID9280962
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID11105826
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32155
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID14
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1594041
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
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
ethereal
  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