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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:29 UTC
Update Date2021-10-13 06:23:29 UTC
HMDB IDHMDB0032379
Secondary Accession Numbers
  • HMDB32379
Metabolite Identification
Common 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. Based on a literature review very few articles have been published on trans- and cis-1-Methoxy-1-decene.
Structure
Data?1563862255
Synonyms
ValueSource
(1E)-1-Dodecenyl methyl etherHMDB
Ether, 1-dodecenyl methylHMDB
Chemical FormulaC11H22O
Average Molecular Weight170.2918
Monoisotopic Molecular Weight170.167065326
IUPAC Name(1E)-1-methoxydec-1-ene
Traditional Name(1E)-1-methoxydec-1-ene
CAS Registry Number79930-37-3
SMILES
CCCCCCCC\C=C\OC
InChI Identifier
InChI=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
Chemical Taxonomy
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

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point213.00 to 215.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility13.78 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.606 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0025 g/LALOGPS
logP10(5.4) g/LALOGPS
logP10(4.13) g/LChemAxon
logS10(-4.8) g/LALOGPS
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+142.94931661259
DarkChem[M-H]-142.84331661259

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular Locations
  • 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 IDFDB009798
KNApSAcK IDNot Available
Chemspider ID4896417
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6365701
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1590621
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .