Record Information
Version1.0
Creation date2010-04-08 22:14:20 UTC
Update date2018-05-29 01:41:52 UTC
Primary IDFDB019408
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene
Description1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene, also known as 1,12-diphenoxydodecane, belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. 1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene is an extremely weak basic (essentially neutral) compound (based on its pKa). 1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene has been detected, but not quantified in, nuts. This could make 1,1'-[1,12-dodecanediylbis(oxy)]bisbenzene a potential biomarker for the consumption of these foods.
CAS Number61575-03-9
Structure
Thumb
Synonyms
SynonymSource
1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene, 9ciHMDB
1,12-DiphenoxydodecaneHMDB
1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene, 9CIdb_source
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
Chemical FormulaC24H34O2
IUPAC name[(12-phenoxydodecyl)oxy]benzene
InChI IdentifierInChI=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
Isomeric SMILESC(CCCCCCOC1=CC=CC=C1)CCCCCOC1=CC=CC=C1
Average Molecular Weight354.5256
Monoisotopic Molecular Weight354.255880332
Classification
Description 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 ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 81.31%; H 9.67%; O 9.03%DFC
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 KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0007-3960000000-8b195a7ec8d5806cead5JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0029000000-c9476dbe0ef57166e898JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0bta-4794000000-b63e05918e2c361940b4JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9260000000-81434dd329525b03122cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-4009000000-c8a55c158bb15231a87aJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9003000000-91b73525a13f09b5d0e9JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-0f46be05424227d89230JSpectraViewer
ChemSpider ID9226381
ChEMBL IDCHEMBL2380544
KEGG Compound IDNot Available
Pubchem Compound ID11051218
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39760
CRC / DFC (Dictionary of Food Compounds) IDCPX47-Y:LXP59-O
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
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
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference