1,1'-[1,13-Tridecanediylbis(oxy)]bisbenzene (CHEM033085)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:55:12 UTC
Update Date2016-11-09 01:20:50 UTC
Accession NumberCHEM033085
Identification
Common Name1,1'-[1,13-Tridecanediylbis(oxy)]bisbenzene
ClassSmall Molecule
Description1,1'-[1,13-Tridecanediylbis(oxy)]bisbenzene is found in nuts. 1,1'-[1,13-Tridecanediylbis(oxy)]bisbenzene is isolated from the leaves of Arachis hypogaea (peanut) infected with Puccinia arachidis.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,1'-[1,13-Tridecanediylbis(oxy)]bisbenzene, 9ciHMDB
1,13-DiphenoxytridecaneHMDB
Chemical FormulaC25H36O2
Average Molecular Mass368.552 g/mol
Monoisotopic Mass368.272 g/mol
CAS Registry Number141620-05-5
IUPAC Name[(13-phenoxytridecyl)oxy]benzene
Traditional Name[(13-phenoxytridecyl)oxy]benzene
SMILESC(CCCCCCOC1=CC=CC=C1)CCCCCCOC1=CC=CC=C1
InChI IdentifierInChI=1S/C25H36O2/c1(2-4-6-8-16-22-26-24-18-12-10-13-19-24)3-5-7-9-17-23-27-25-20-14-11-15-21-25/h10-15,18-21H,1-9,16-17,22-23H2
InChI KeyYBKOKZOLSIXILH-UHFFFAOYSA-N
Chemical Taxonomy
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 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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility9.1e-06 g/LALOGPS
logP9.13ALOGPS
logP8.04ChemAxon
logS-7.6ALOGPS
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity113.99 m³·mol⁻¹ChemAxon
Polarizability47.41 ųChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01ox-3970000000-44b901162ec68ec0b179Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0029000000-2634e7f2343b2b61cc5bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-016s-3594000000-2ab2dcf49b6cf9cdaf3aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9260000000-fdc352735e14a8a47caaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-4009000000-1519b9a1eb1383afc9b0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9003000000-8f6393a9edd2e9856db3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-6b0f83a45a6c6d056bcdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014l-6009000000-56d49fee6bb5e886934aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9011000000-468021cdaa799e99ecd7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-351e681ace7c340c9299Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-016r-0498000000-aad7b7593d49bf1a1ac5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00or-0933000000-be4f0dc5c0eae77e284cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004j-9831000000-2da49d1d2c88d1788f5dSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0039761
FooDB IDFDB019409
Phenol Explorer IDNot Available
KNApSAcK IDC00057881
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID30777367
ChEBI IDNot Available
PubChem Compound ID85642320
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.