TRIDODECYL AMINE (CHEM007726)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:29:34 UTC
Update Date2016-11-09 01:13:39 UTC
Accession NumberCHEM007726
Identification
Common NameTRIDODECYL AMINE
ClassSmall Molecule
DescriptionA tertiary amine consisting of three dodecyl groups attached to a central nitrogen.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • HPV EPA Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N,N-Didodceyl-1-dodecanamineChEBI
Tri-N-dodecylamineChEBI
Tridodecyl amineChEBI
TrilaurylamineChEBI
Adogen 360HMDB
Alamine 304HMDB
Armeen 3-12HMDB
Hydrogen ionophore IHMDB
N,N-Didodecyl-1-dodecanamineHMDB
N,N-Didodecyl-1-dodecanamine, 9ciHMDB
Proton ionophore IHMDB
Tri-N-dodecylamine hydrochlorideMeSH
Chemical FormulaC36H75N
Average Molecular Mass521.987 g/mol
Monoisotopic Mass521.590 g/mol
CAS Registry Number102-87-4
IUPAC Nametridodecylamine
Traditional Nametridodecylamine
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)CCCCCCCCCCCC
InChI IdentifierInChI=1S/C36H75N/c1-4-7-10-13-16-19-22-25-28-31-34-37(35-32-29-26-23-20-17-14-11-8-5-2)36-33-30-27-24-21-18-15-12-9-6-3/h4-36H2,1-3H3
InChI KeySWZDQOUHBYYPJD-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as trialkylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentTrialkylamines
Alternative Parents
Substituents
  • Tertiary aliphatic amine
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 Solubility6.1e-06 g/LALOGPS
logP10.51ALOGPS
logP14.83ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)10.82ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area3.24 ŲChemAxon
Rotatable Bond Count33ChemAxon
Refractivity172.03 m³·mol⁻¹ChemAxon
Polarizability77.25 ųChemAxon
Number of Rings0ChemAxon
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, Positivesplash10-014i-8409400000-bd8f4ed9e5887f77a154Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0100090000-f10c21b491135e7a806dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-6603890000-a5c94c1a2d2f70b56e1dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9702600000-d754d3e073023fb599faSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0000090000-560280684d53d2e9712fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0001090000-b53895ae73aa7e146672Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0uyi-1905110000-f1e8ec0f1de02f6ad863Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0000090000-8e7920b75bfb3d76e442Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0000090000-18a0728509b3ce2f3aafSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ufr-0117910000-0c18bd64c20dd715364eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000090000-f77d166f52a5a968babdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-5301490000-2350026d8b16723173f3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9014100000-00eb192e5b83dc284dccSpectrum
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 IDHMDB0037822
FooDB IDFDB016967
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID7342
ChEBI ID134485
PubChem Compound ID7624
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=17803280
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=20633891
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=20687577
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=23493922
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=27723332
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=27739307
7. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.