Record Information
Version1.0
Creation date2010-04-08 22:08:48 UTC
Update date2018-05-28 23:25:36 UTC
Primary IDFDB009798
Secondary Accession NumbersNot Available
Chemical Information
FooDB Nametrans- and cis-1-Methoxy-1-decene
Descriptiontrans- and cis-1-Methoxy-1-decene, also known as (1E)-1-dodecenyl methyl ether or ether, 1-dodecenyl methyl, belongs to the class of organic compounds known as organooxygen compounds. These are organic compounds containing a bond between a carbon atom and an oxygen atom. trans- and cis-1-Methoxy-1-decene is an extremely weak basic (essentially neutral) compound (based on its pKa). trans- and cis-1-Methoxy-1-decene is a floral and fruity tasting compound.
CAS Number79930-37-3
Structure
Thumb
Synonyms
SynonymSource
(1E)-1-Dodecenyl methyl etherHMDB
Ether, 1-dodecenyl methylHMDB
Ether, 1-dodecenyl Methylbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.0025 g/LALOGPS
logP5.4ALOGPS
logP4.13ChemAxon
logS-4.8ALOGPS
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity54.59 m³·mol⁻¹ChemAxon
Polarizability22.87 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC11H22O
IUPAC name(1E)-1-methoxydec-1-ene
InChI IdentifierInChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11-12-2/h10-11H,3-9H2,1-2H3/b11-10+
InChI KeyOVQHJRCXRNGXRJ-ZHACJKMWSA-N
Isomeric SMILESCCCCCCCC\C=C\OC
Average Molecular Weight170.2918
Monoisotopic Molecular Weight170.167065326
Classification
Description belongs to the class of organic compounds known as organooxygen compounds. These are organic compounds containing a bond between a carbon atom and an oxygen atom.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassNot Available
Direct ParentOrganooxygen compounds
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
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 Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9000000000-f2e734adbcf0a1ab0f8bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-7e0fb670470bb74dcb8cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-7900000000-5e2a9d142967d9b0a833View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9100000000-83054bdd60861100c571View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-f8bd57b2162b34c6ccbeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-1900000000-e846d9c6f0306f9ab3d1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052r-9500000000-cfa8775fb4799910f99eView in MoNA
ChemSpider ID4896417
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID6365701
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32379
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID2209
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1590621
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
fruity
  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.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference