Showing Compound Card for Homologous aliphatic alcohol (n-tridecanol) (CDB005747)

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Record Information
Version1.0
Created at2020-04-27 16:51:42 UTC
Updated at2021-01-04 18:49:13 UTC
CannabisDB IDCDB005747
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameHomologous aliphatic alcohol (n-tridecanol)
Descriptionn-Tridecanol, also known as 1-Tridecanol, Tridecylalcohol or Tridecyl alcohol, belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. n-Tridecanol is a long chain fatty alcohol with a C-13 carbon back bone. Tridecanol is a very hydrophobic, neutral molecule that is practically insoluble in water. n-Tridecanol usually occurs as a mixture of different isomeric compounds such as 2-tridecanol, 3-tridecanol, 4-tridecanol, 5-tridecanol, 6-tridecanol and isotridecanol. n-Tridecanol exists as a colorless, flammable solid with a musty taste. n-Tridecanol is used as a lubricant and for the manufacture of surfactants and plasticizers. It is also used in cosmetics as an emollient, an emulsion stabilizer, a skin conditioning agent and a viscosity controlling agent. n-Tridecanol is a constituent of cannabis smoke and is formed during the combustion of cannabis ( Ref:DOI ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
Tridecyl alcoholKegg
1-Tridecanol, trialuminum saltMeSH
1-Tridecyl alcoholMeSH
N-TridecanolMeSH
1-TridecanolHMDB
Fatty alcohol c-13HMDB
Chemical FormulaC13H28O
Average Molecular Weight200.36
Monoisotopic Molecular Weight200.214
IUPAC Nametridecan-1-ol
Traditional Nametridecanol
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCO
InChI Identifier
InChI=1S/C13H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h14H,2-13H2,1H3
InChI KeyXFRVVPUIAFSTFO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentLong-chain fatty alcohols
Alternative Parents
Substituents
  • Long chain fatty alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

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Biological location:

Role

Industrial application:

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP5.71ALOGPS
logP4.81ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)16.84ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity63.54 m³·mol⁻¹ChemAxon
Polarizability27.98 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSHomologous aliphatic alcohol (n-tridecanol), 1 TMS, GC-MS Spectrumsplash10-0a4i-7590000000-d6b48e735e12dba97819Spectrum
GC-MSHomologous aliphatic alcohol (n-tridecanol), non-derivatized, GC-MS Spectrumsplash10-0a4l-9000000000-31719e7c569e2c37eeacSpectrum
GC-MSHomologous aliphatic alcohol (n-tridecanol), non-derivatized, GC-MS Spectrumsplash10-0a4l-9100000000-0a23212ce806e69dabc9Spectrum
GC-MSHomologous aliphatic alcohol (n-tridecanol), non-derivatized, GC-MS Spectrumsplash10-05o0-9100000000-89139b9e728accd0f92fSpectrum
GC-MSHomologous aliphatic alcohol (n-tridecanol), non-derivatized, GC-MS Spectrumsplash10-0a4i-7590000000-d6b48e735e12dba97819Spectrum
Predicted GC-MSHomologous aliphatic alcohol (n-tridecanol), non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0awm-9500000000-c4675f70003cb6892870Spectrum
Predicted GC-MSHomologous aliphatic alcohol (n-tridecanol), 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-9520000000-a70bd18d879f23f2bfb6Spectrum
Predicted GC-MSHomologous aliphatic alcohol (n-tridecanol), non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f89-1960000000-3fae31a7ffdf7ba9807e2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-4920000000-b3d2bc2fc20ffbdbaec12016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9200000000-5049f79ff16abecb11852016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-1dd610bf7d2997d80be72016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-9ab9878f114483ad1ea42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-017m-8900000000-b9404bb23bce48ae7c4f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0zmr-9220000000-13e0d3430eb3506c76662021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-9000000000-e362629ab85fcd6caa042021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-3f51b4bb33d15c3acf4c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-41255a397f150256692a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-2d391bb6941b648b884b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052b-9800000000-26f4caf401f3a9ac569b2021-09-22View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0013316
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB029378
KNApSAcK IDC00052725
Chemspider ID7915
KEGG Compound IDC14509
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1-Tridecanol
METLIN IDNot Available
PubChem Compound8207
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available