Benzenamine, 4-octyl-N-(4-octylphenyl)- (CHEM008991)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:56:16 UTC
Update Date2016-11-09 01:13:54 UTC
Accession NumberCHEM008991
Identification
Common NameBenzenamine, 4-octyl-N-(4-octylphenyl)-
ClassSmall Molecule
DescriptionP,P-Dioctyldiphenylamine belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
Contaminant Sources
  • HPV EPA Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC28H43N
Average Molecular Mass393.648 g/mol
Monoisotopic Mass393.340 g/mol
CAS Registry Number101-67-7
IUPAC Name4-octyl-N-(4-octylphenyl)aniline
Traditional Name4-octyl-N-(4-octylphenyl)aniline
SMILESCCCCCCCCC1=CC=C(NC2=CC=C(CCCCCCCC)C=C2)C=C1
InChI IdentifierInChI=1S/C28H43N/c1-3-5-7-9-11-13-15-25-17-21-27(22-18-25)29-28-23-19-26(20-24-28)16-14-12-10-8-6-4-2/h17-24,29H,3-16H2,1-2H3
InChI KeyQAPVYZRWKDXNDK-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAniline and substituted anilines
Direct ParentAniline and substituted anilines
Alternative Parents
Substituents
  • Aniline or substituted anilines
  • Secondary amine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • 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 Solubility8.5e-06 g/LALOGPS
logP9.57ALOGPS
logP10.66ChemAxon
logS-7.7ALOGPS
pKa (Strongest Basic)1.53ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity129.04 m³·mol⁻¹ChemAxon
Polarizability52.72 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, Positivesplash10-0006-9034000000-88174aa15af378dfb8e9Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0109000000-66437c2ef6bfa0761111Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000f-9626000000-a8bd5c19ca82a0c16bcaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9301000000-b2dd6f7e93b43fd414ecSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0009000000-22eead165f477a62cfcdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0009000000-326ea292ee448a5bf548Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ug3-7689000000-7caa3ff86564474f2b3aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0009000000-e3b4ef81fd53f068c77dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0009000000-e3b4ef81fd53f068c77dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ul0-0296000000-ad1313502c946d2cabf4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0009000000-c2fb19d827082351027fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0019000000-65169e55589fa2d113c2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kml-6295000000-de6cfade8b5dc1a1e013Spectrum
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 IDHMDB0061926
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID7569
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Lester A. Doe, Jr., Lester A. Brooks, 'Multifunctional additives for lubricants.' U.S. Patent US4202782, issued November, 1973.: http://www.google.ca/patents/US4202782
2. Roy J. Jackson, Jr., 'Stabilized polyester compositions.' U.S. Patent US4303576, issued March, 1969.: http://www.google.ca/patents/US4303576
3. Gary L. Statton, James M. Gaul, 'Stabilized polyoxyalkylene polyether polyols and polyurethane foams prepared therefrom.' U.S. Patent US4444676, issued December, 1982.: http://www.google.ca/patents/US4444676
4. Milton Braid, 'Lubricants containing amine antioxidants.' U.S. Patent USRE0288055, issued February, 1970.: http://www.google.ca/patents/USRE0288055