Record Information
Version1.0
Creation date2010-04-08 22:14:41 UTC
Update date2015-07-21 06:40:37 UTC
Primary IDFDB019942
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1,1-Diethoxy-3,7-dimethyl-2,6-octadiene
Description1,1-Diethoxy-3,7-dimethyl-2,6-octadiene, also known as 2,6-octadienal, 3,7-dimethyl-, diethyl acetal or 3,7-dimethyl-2,6-octadienal diethyl acetal, belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. 1,1-Diethoxy-3,7-dimethyl-2,6-octadiene is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number7492-66-2
Structure
Thumb
Synonyms
SynonymSource
(2E)-1,1-Diethoxy-3,7-dimethylocta-2,6-dieneHMDB
1,1-Diethoxy-3,7-dimethylocta-2,6-dieneHMDB
2,6-Octadienal, 3,7-dimethyl-, diethyl acetalHMDB
3,7-Dimethyl-2,6-octadienal diethyl acetalHMDB
Citral diethyl acetalHMDB
FEMA 2304HMDB
(2E)-1,1-diethoxy-3,7-dimethylocta-2,6-dienebiospider
1,1-Diethoxy-3,7-dimethyl-2,6-octadienedb_source
2,6-Octadiene, 1,1-diethoxy-3,7-dimethyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.052 g/LALOGPS
logP3.93ALOGPS
logP4.14ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity71.21 m³·mol⁻¹ChemAxon
Polarizability28.34 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC14H26O2
IUPAC name(6Z)-8,8-diethoxy-2,6-dimethylocta-2,6-diene
InChI IdentifierInChI=1S/C14H26O2/c1-6-15-14(16-7-2)11-13(5)10-8-9-12(3)4/h9,11,14H,6-8,10H2,1-5H3/b13-11-
InChI KeyNTXGFKWLJFHGGJ-QBFSEMIESA-N
Isomeric SMILESCCOC(OCC)\C=C(\C)CCC=C(C)C
Average Molecular Weight226.355
Monoisotopic Molecular Weight226.193280076
Classification
Description belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAcyclic monoterpenoids
Alternative Parents
Substituents
  • Acyclic monoterpenoid
  • Acetal
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

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 74.29%; H 11.58%; O 14.14%DFC
Melting PointNot Available
Boiling PointBp15 140-142°DFC
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 Indexn20D 1.4503DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-06di-7910000000-e048b2a2ea1e693eb735JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1960000000-3d681331dad3a65dfd36JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052b-9600000000-eee722c07daaf68b2784JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066r-9100000000-feca9da99bcbc4de5548JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1290000000-c1862c283c6f8090f530JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-4940000000-22705418e4a72787f1c6JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fmj-3900000000-50c9990197b2b5ffddb2JSpectraViewer
ChemSpider ID4696983
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5772036
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40228
CRC / DFC (Dictionary of Food Compounds) IDJGH37-H:MGX94-F
EAFUS ID687
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1002571
SuperScent ID5365794
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
oily
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fresh
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
citrus
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
lemon peel
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
waxy
  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