Record Information
Version1.0
Creation date2010-04-08 22:10:09 UTC
Update date2018-05-28 23:36:39 UTC
Primary IDFDB012421
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameOctadecanamide
DescriptionOctadecanamide, also known as stearamide or kemamide S, belongs to the class of organic compounds known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group). Thus, octadecanamide is considered to be a fatty amide. Based on a literature review a significant number of articles have been published on Octadecanamide.
CAS Number124-26-5
Structure
Thumb
Synonyms
SynonymSource
StearamideChEBI
Stearic acid amideChEBI
Stearate amideGenerator
Kemamide SMeSH
Adogen 42HMDB
Advawax 290HMDB
Amide C-18HMDB
Amide C18HMDB
Amide tHMDB
Armid 18HMDB
Crodamide SHMDB
Crodamide S, SRHMDB
KemamidesHMDB
OctadecamideHMDB
OctadecylamideHMDB
Petrac vyn-ezeHMDB
Stearic amideHMDB
StearoylamideHMDB
StearoylamineHMDB
StearylamideHMDB
Uniwax 1750HMDB
Crodamide sbiospider
Crodamide s, SRbiospider
Kemamide sbiospider
Kemamideâ Sdb_source
Octadecanamidedb_source
Petrac VYN-ezebiospider
Predicted Properties
PropertyValueSource
Water Solubility7.5e-05 g/LALOGPS
logP7.87ALOGPS
logP6.34ChemAxon
logS-6.6ALOGPS
pKa (Strongest Acidic)16.88ChemAxon
pKa (Strongest Basic)-0.58ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area43.09 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity88.11 m³·mol⁻¹ChemAxon
Polarizability39.03 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC18H37NO
IUPAC nameoctadecanamide
InChI IdentifierInChI=1S/C18H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H2,19,20)
InChI KeyLYRFLYHAGKPMFH-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCCCCCCCCC(N)=O
Average Molecular Weight283.4925
Monoisotopic Molecular Weight283.287514811
Classification
Description Belongs to the class of organic compounds known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboximidic acids and derivatives
Sub ClassCarboximidic acids
Direct ParentCarboximidic acids
Alternative Parents
Substituents
  • Carboximidic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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 CompositionC 76.26%; H 13.15%; N 4.94%; O 5.64%DFC
Melting PointMp 109°DFC
Boiling PointBp12 250-251°DFC
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
GC-MSOctadecanamide, non-derivatized, GC-MS Spectrumsplash10-0a4i-9000000000-9e0257218bfc5bd50b10Spectrum
GC-MSOctadecanamide, non-derivatized, GC-MS Spectrumsplash10-0a4i-9000000000-9e0257218bfc5bd50b10Spectrum
Predicted GC-MSOctadecanamide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9530000000-42eda07ab8c72ac6e50cSpectrum
Predicted GC-MSOctadecanamide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSOctadecanamide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00lr-0090000000-1560eb3762d94248b8d52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-3490000000-056500efdc623f7358362016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9820000000-fe010a6e498b39c6aa462016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090000000-54b38622810aab5d71db2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001l-4090000000-6511b8bb0a98ff7442da2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-5236e5b7ee4530fe52d22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090000000-884c21ca7a2ca039448b2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9040000000-f16395fa98d1e40ea2f82021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-90726b17dc36e29c52992021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-2090000000-c81ca37d7799cd429fc22021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05o0-9270000000-4b6969535f00eeaa2e382021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-a5fdb3c3f4095d7ab5c02021-09-25View Spectrum
NMRNot Available
ChemSpider ID29032
ChEMBL IDCHEMBL88311
KEGG Compound IDC13846
Pubchem Compound ID31292
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34146
CRC / DFC (Dictionary of Food Compounds) IDCPL65-U:HGV20-T
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00037572
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