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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:25:55 UTC
Update Date2022-03-07 02:54:09 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 belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). 8,8-Diethoxy-2,6-dimethyl-2-octanol is a delicate, floral, and green tasting compound. Based on a literature review very few articles have been published on 8,8-Diethoxy-2,6-dimethyl-2-octanol.
Structure
Data?1563862581
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
Description Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols 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
Physiological effect
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point135.00 °C. @ 3.00 mm HgThe Good Scents Company Information System
Water Solubility84.78 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.781 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+158.7131661259
DarkChem[M-H]-158.18431661259
DeepCCS[M+H]+164.05430932474
DeepCCS[M-H]-161.65730932474
DeepCCS[M-2H]-196.41830932474
DeepCCS[M+Na]+172.32630932474
AllCCS[M+H]+166.132859911
AllCCS[M+H-H2O]+162.932859911
AllCCS[M+NH4]+169.132859911
AllCCS[M+Na]+170.032859911
AllCCS[M-H]-165.332859911
AllCCS[M+Na-2H]-166.832859911
AllCCS[M+HCOO]-168.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
8,8-Diethoxy-2,6-dimethyl-2-octanolCCOC(CC(C)CCCC(C)(C)O)OCC1913.1Standard polar33892256
8,8-Diethoxy-2,6-dimethyl-2-octanolCCOC(CC(C)CCCC(C)(C)O)OCC1480.4Standard non polar33892256
8,8-Diethoxy-2,6-dimethyl-2-octanolCCOC(CC(C)CCCC(C)(C)O)OCC1487.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
8,8-Diethoxy-2,6-dimethyl-2-octanol,1TMS,isomer #1CCOC(CC(C)CCCC(C)(C)O[Si](C)(C)C)OCC1606.2Semi standard non polar33892256
8,8-Diethoxy-2,6-dimethyl-2-octanol,1TBDMS,isomer #1CCOC(CC(C)CCCC(C)(C)O[Si](C)(C)C(C)(C)C)OCC1845.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 8,8-Diethoxy-2,6-dimethyl-2-octanol EI-B (Non-derivatized)splash10-0udi-9400000000-59930f62eb5583d855842017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 8,8-Diethoxy-2,6-dimethyl-2-octanol EI-B (Non-derivatized)splash10-0udi-9400000000-59930f62eb5583d855842018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 8,8-Diethoxy-2,6-dimethyl-2-octanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6u-9840000000-f9e449598e43ad280a4f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 8,8-Diethoxy-2,6-dimethyl-2-octanol GC-MS (1 TMS) - 70eV, Positivesplash10-0fai-7952000000-0be3bdc218dffbc9b1022017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 8,8-Diethoxy-2,6-dimethyl-2-octanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8,8-Diethoxy-2,6-dimethyl-2-octanol 10V, Positive-QTOFsplash10-004i-1490000000-6cd32fb4e4ce9875a5c62016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8,8-Diethoxy-2,6-dimethyl-2-octanol 20V, Positive-QTOFsplash10-002b-8930000000-d3fdb4980e23fad5db1b2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8,8-Diethoxy-2,6-dimethyl-2-octanol 40V, Positive-QTOFsplash10-02di-9800000000-421f842b68c0d631d3222016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8,8-Diethoxy-2,6-dimethyl-2-octanol 10V, Negative-QTOFsplash10-0002-1290000000-bbc575c3922f8ae5b1d12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8,8-Diethoxy-2,6-dimethyl-2-octanol 20V, Negative-QTOFsplash10-0002-4960000000-6ad5ed8a07053d8eb73f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8,8-Diethoxy-2,6-dimethyl-2-octanol 40V, Negative-QTOFsplash10-00dj-7900000000-88d2fd6d1d16520b0c9b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8,8-Diethoxy-2,6-dimethyl-2-octanol 10V, Negative-QTOFsplash10-0002-0190000000-d95fabfbf032db7300e82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8,8-Diethoxy-2,6-dimethyl-2-octanol 20V, Negative-QTOFsplash10-0005-9560000000-fb363f356df1198e10792021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8,8-Diethoxy-2,6-dimethyl-2-octanol 40V, Negative-QTOFsplash10-006t-3900000000-83849b535ddd7321e4b52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8,8-Diethoxy-2,6-dimethyl-2-octanol 10V, Positive-QTOFsplash10-0zfs-1960000000-e41a24836cbb3ee7e79d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8,8-Diethoxy-2,6-dimethyl-2-octanol 20V, Positive-QTOFsplash10-0kor-9720000000-e386b5f556a013b8fd0c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8,8-Diethoxy-2,6-dimethyl-2-octanol 40V, Positive-QTOFsplash10-0abc-9200000000-8df722ae7ed7390088c92021-09-22Wishart LabView Spectrum
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
FooDB 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
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1027481
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.. .