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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:17:58 UTC
Update Date2019-01-11 19:57:47 UTC
HMDB IDHMDB0039760
Secondary Accession Numbers
  • HMDB39760
Metabolite Identification
Common Name1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene
Description1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene is found in nuts. 1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene is isolated from the leaves of Arachis hypogaea (peanuts) infected with Puccinia arachidis.
Structure
Data?1547236667
Synonyms
ValueSource
1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene, 9ciHMDB
1,12-DiphenoxydodecaneHMDB
Chemical FormulaC24H34O2
Average Molecular Weight354.5256
Monoisotopic Molecular Weight354.255880332
IUPAC Name[(12-phenoxydodecyl)oxy]benzene
Traditional Name[(12-phenoxydodecyl)oxy]benzene
CAS Registry Number61575-03-9
SMILES
C(CCCCCCOC1=CC=CC=C1)CCCCCOC1=CC=CC=C1
InChI Identifier
InChI=1S/C24H34O2/c1(3-5-7-15-21-25-23-17-11-9-12-18-23)2-4-6-8-16-22-26-24-19-13-10-14-20-24/h9-14,17-20H,1-8,15-16,21-22H2
InChI KeyMGDFXJZWAHCAMS-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassNot Available
Direct ParentPhenol ethers
Alternative Parents
Substituents
  • Phenoxy compound
  • Phenol ether
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.1e-05 g/LALOGPS
logP8.85ALOGPS
logP7.59ChemAxon
logS-7.5ALOGPS
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity109.39 m³·mol⁻¹ChemAxon
Polarizability45.29 ųChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0007-3960000000-8b195a7ec8d5806cead5JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0029000000-c9476dbe0ef57166e898JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0bta-4794000000-b63e05918e2c361940b4JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9260000000-81434dd329525b03122cJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-4009000000-c8a55c158bb15231a87aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9003000000-91b73525a13f09b5d0e9JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-0f46be05424227d89230JSpectraViewer | MoNA
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
FoodDB IDFDB019408
KNApSAcK IDNot Available
Chemspider ID9226381
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11051218
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .