Record Information
Version1.0
Creation date2010-04-08 22:10:30 UTC
Update date2018-05-29 01:02:52 UTC
Primary IDFDB013069
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name8,8-Diethoxy-2,6-dimethyl-2-octanol
Description8,8-Diethoxy-2,6-dimethyl-2-octanol, also known as fema 2584 or hydroxycitronellal diethyl acetal, 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 an extremely weak basic (essentially neutral) compound (based on its pKa). 8,8-Diethoxy-2,6-dimethyl-2-octanol is a delicate, floral, and green tasting compound.
CAS Number7779-94-4
Structure
Thumb
Synonyms
SynonymSource
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
2-Octanol, 8,8-diethoxy-2,6-dimethyl-biospider
8,8-Diethoxy-2,6-dimethyl-2-octanol, 9CIdb_source
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
Chemical FormulaC14H30O3
IUPAC name8,8-diethoxy-2,6-dimethyloctan-2-ol
InChI IdentifierInChI=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
Isomeric SMILESCCOC(CC(C)CCCC(C)(C)O)OCC
Average Molecular Weight246.3862
Monoisotopic Molecular Weight246.219494826
Classification
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
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 CompositionC 68.25%; H 12.27%; O 19.48%DFC
Melting PointNot Available
Boiling PointBp 260°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd 0.92DFC
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udi-9400000000-59930f62eb5583d85584View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udi-9400000000-59930f62eb5583d85584View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6u-9840000000-f9e449598e43ad280a4fView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0fai-7952000000-0be3bdc218dffbc9b102View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1490000000-6cd32fb4e4ce9875a5c6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002b-8930000000-d3fdb4980e23fad5db1bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02di-9800000000-421f842b68c0d631d322View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-1290000000-bbc575c3922f8ae5b1d1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-4960000000-6ad5ed8a07053d8eb73fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dj-7900000000-88d2fd6d1d16520b0c9bView in MoNA
ChemSpider ID4576432
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5463911
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34557
CRC / DFC (Dictionary of Food Compounds) IDDHQ88-J:HOD36-U
EAFUS ID1733
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1027481
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
delicate
  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.
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
lily
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
muguet
  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