Record Information
Version1.0
Creation date2010-04-08 22:15:40 UTC
Update date2015-07-21 06:52:48 UTC
Primary IDFDB021403
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name[(3,7-Dimethyl-6-octenyl)oxy]acetaldehyde
Description[(3,7-Dimethyl-6-octenyl)oxy]acetaldehyde, also known as 6,10-dimethyl-3-oxa-9-undecanal or citronelloxyacetaldehyde, belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. [(3,7-Dimethyl-6-octenyl)oxy]acetaldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number7492-67-3
Structure
Thumb
Synonyms
SynonymSource
((3,7-Dimethyl-6-octenyl)oxy)-acetaldehydeHMDB
((3,7-Dimethyl-6-octenyl)oxy)acetaldehydeHMDB
2-((3,7-Dimethyl-6-octen-1-yl)oxy)-acetaldehydeHMDB
6,10-Dimethyl-3-oxa-9-undecanalHMDB
6,10-Dimethyl-3-oxa-9-undecenalHMDB
CitronelloxyacetaldehydeHMDB
CitronellyloxyacetaldehydeHMDB
FEMA 2310HMDB
Muget aldehydeHMDB
Muguet aldehydeHMDB
[(3,7-Dimethyl-6-octenyl)oxy]-acetaldehydeHMDB
Acetaldehyde, ((3,7-dimethyl-6-octenyl)oxy)-biospider
Acetaldehyde, [(3,7-dimethyl-6-octenyl)oxy]-biospider
Acetaldehyde, 2-((3,7-dimethyl-6-octen-1-yl)oxy)-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.078 g/LALOGPS
logP3.17ALOGPS
logP2.71ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)15.74ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity60.4 m³·mol⁻¹ChemAxon
Polarizability24.4 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC12H22O2
IUPAC name2-[(3,7-dimethyloct-6-en-1-yl)oxy]acetaldehyde
InChI IdentifierInChI=1S/C12H22O2/c1-11(2)5-4-6-12(3)7-9-14-10-8-13/h5,8,12H,4,6-7,9-10H2,1-3H3
InChI KeyLMETVDMCIJNNKH-UHFFFAOYSA-N
Isomeric SMILESCC(CCOCC=O)CCC=C(C)C
Average Molecular Weight198.3019
Monoisotopic Molecular Weight198.161979948
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
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • 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 72.68%; H 11.18%; O 16.14%DFC
Melting PointNot Available
Boiling PointBp12 128-130°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 IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00lu-9400000000-f4fa178c8d70d4061de6JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-1900000000-973a6ca5bb0fb2a62075JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0016-9700000000-189eb9cbf14a032975daJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066u-9100000000-5f75051303d0069ee711JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-1900000000-51c406b05fdf7b8acecdJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052e-5900000000-b12d52a03eb555bc22fdJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9500000000-48d3d7d5d2e4867e294bJSpectraViewer
ChemSpider ID55330
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61401
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41449
CRC / DFC (Dictionary of Food Compounds) IDNSQ23-R:NSQ23-R
EAFUS ID696
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1016771
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
fresh
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet
  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.
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
aldehydic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
honeysuckle
  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