Record Information
Version1.0
Creation date2010-04-08 22:08:45 UTC
Update date2018-05-28 23:25:12 UTC
Primary IDFDB009690
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameLauroyl diethanolamide
DescriptionLauroyl diethanolamide belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. Thus, lauroyl diethanolamide is considered to be a fatty amide. Based on a literature review a significant number of articles have been published on Lauroyl diethanolamide.
CAS Number120-40-1
Structure
Thumb
Synonyms
SynonymSource
ClindrolHMDB
Lauramide deaHMDB
Lauric diethanolamideHMDB
Lauryl diethanolamideHMDB
N,N-Bis(2-hydroxyethyl)dodecanamide, 9ci. N,N-bis(2-hydroxyethyl)lauramideHMDB
Lauramide diethanolamineMeSH
Lauric acid diethanolamideMeSH
Lauramide DEAdb_source
N,N-Bis(2-hydroxyethyl)dodecanamide, 9CI. N,N-Bis(2-hydroxyethyl)lauramidedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.22 g/LALOGPS
logP3.67ALOGPS
logP2.74ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)15.27ChemAxon
pKa (Strongest Basic)-0.064ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area60.77 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity82.88 m³·mol⁻¹ChemAxon
Polarizability36.16 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC16H33NO3
IUPAC nameN,N-bis(2-hydroxyethyl)dodecanamide
InChI IdentifierInChI=1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-16(20)17(12-14-18)13-15-19/h18-19H,2-15H2,1H3
InChI KeyAOMUHOFOVNGZAN-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCCC(=O)N(CCO)CCO
Average Molecular Weight287.4381
Monoisotopic Molecular Weight287.246043927
Classification
Description Belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty amides
Direct ParentN-acyl amines
Alternative Parents
Substituents
  • N-acyl-amine
  • Tertiary carboxylic acid amide
  • Carboxamide group
  • Alkanolamine
  • Carboxylic acid derivative
  • Alcohol
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSLauroyl diethanolamide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0zgj-8950000000-d2343f4ad1a1a66c5caeSpectrum
Predicted GC-MSLauroyl diethanolamide, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01ba-8932000000-361c517e9f981c03b5a1Spectrum
Predicted GC-MSLauroyl diethanolamide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSLauroyl diethanolamide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-052r-7960000000-cbf84658f45c669979de2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - 50V, Positivesplash10-004i-0790000000-3932f494d8a1f98490fa2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-004i-0090000000-d68f27e48b2fba24234d2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-000i-0090000000-350c512f0e5f956559cd2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-004i-0090000000-f4df67cbb4751daa5d2e2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-004i-0090000000-79ace3a2b10cc78706872021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-052r-7960000000-19573dabb2689e66dea62021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1390000000-d3b6e6c20fa69b27803c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-059i-9740000000-7da9f488a14751b7c59c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0btl-9300000000-951a2bdc5e782344ad572016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0190000000-acf61580b479902210b22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-2690000000-99b2d89e48be0270c43f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udu-9610000000-1b3cc45e3f191567a68d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-36ecbfd1ee7ca877ebeb2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0390000000-761783819eb1ee7b57262021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06r6-9310000000-178d7b89b1937daf35932021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0290000000-e1ead6605eb1949e75922021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06y9-9420000000-96961d450c5df73faf272021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052b-9100000000-e76ae67d14a26e34bce02021-09-25View Spectrum
NMRNot Available
ChemSpider ID8123
ChEMBL IDCHEMBL1996872
KEGG Compound IDNot Available
Pubchem Compound ID8430
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32358
CRC / DFC (Dictionary of Food Compounds) IDBGL78-E:HMM57-G
EAFUS ID1986
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