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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:25:55 UTC
Update Date2019-01-11 19:48:40 UTC
HMDB IDHMDB0034557
Secondary Accession Numbers
  • HMDB34557
Metabolite Identification
Common Name8,8-Diethoxy-2,6-dimethyl-2-octanol
Description8,8-Diethoxy-2,6-dimethyl-2-octanol is used in citrus fruit flavourin
Structure
Data?1547236120
Synonyms
ValueSource
1,1-Diethoxy-3,7-dimethyl-7-octanolHMDB
7-Hydroxy-3,7-dimethyloctanal diethyl acetalHMDB
8,8-Diethoxy-2,6-dimethyl-2-octanol, 9ciHMDB
8,8-Diethoxy-2,6-dimethyloctan-2-olHMDB
FEMA 2584HMDB
Hydroxycitronellal diethyl acetalHMDB
Octanal, 7-hydroxy-3,7-dimethyl-, diethyl acetalHMDB
Chemical FormulaC14H30O3
Average Molecular Weight246.3862
Monoisotopic Molecular Weight246.219494826
IUPAC Name8,8-diethoxy-2,6-dimethyloctan-2-ol
Traditional Name8,8-diethoxy-2,6-dimethyloctan-2-ol
CAS Registry Number7779-94-4
SMILES
CCOC(CC(C)CCCC(C)(C)O)OCC
InChI Identifier
InChI=1S/C14H30O3/c1-6-16-13(17-7-2)11-12(3)9-8-10-14(4,5)15/h12-13,15H,6-11H2,1-5H3
InChI KeyXOJDKWNFMFCXNE-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as tertiary alcohols. These are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentTertiary alcohols
Alternative Parents
Substituents
  • Tertiary alcohol
  • 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:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.078 g/LALOGPS
logP3.49ALOGPS
logP3.09ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)18.53ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.69 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity71.61 m³·mol⁻¹ChemAxon
Polarizability30.38 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udi-9400000000-59930f62eb5583d85584JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udi-9400000000-59930f62eb5583d85584JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6u-9840000000-f9e449598e43ad280a4fJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0fai-7952000000-0be3bdc218dffbc9b102JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1490000000-6cd32fb4e4ce9875a5c6JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002b-8930000000-d3fdb4980e23fad5db1bJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02di-9800000000-421f842b68c0d631d322JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-1290000000-bbc575c3922f8ae5b1d1JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-4960000000-6ad5ed8a07053d8eb73fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dj-7900000000-88d2fd6d1d16520b0c9bJSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Extracellular
  • 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
FoodDB IDFDB013069
KNApSAcK IDNot Available
Chemspider ID4576432
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5463911
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .