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Showing Compound Tridecanol (FDB029378)

Record Information
Version1.0
Creation date2011-09-21 01:54:52 UTC
Update date2015-07-21 06:59:42 UTC
Primary IDFDB029378
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameTridecanol
DescriptionTridecanol, also known as 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. Thus, tridecanol is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on Tridecanol.
CAS Number112-70-9
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
Tridecyl alcoholKegg
1-Tridecanol, trialuminum saltMeSH
1-Tridecyl alcoholMeSH
N-TridecanolMeSH
1-TridecanolHMDB
Fatty alcohol c-13HMDB
fatty alcohol c-13hmdb
Predicted Properties
PropertyValueSource
Water Solubility0.0011 g/LALOGPS
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
Chemical FormulaC13H28O
IUPAC nametridecan-1-ol
InChI IdentifierInChI=1S/C13H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h14H,2-13H2,1H3
InChI KeyXFRVVPUIAFSTFO-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCCCCO
Average Molecular Weight200.3608
Monoisotopic Molecular Weight200.214015518
Classification
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:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
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
GC-MSTridecanol, 1 TMS, GC-MS Spectrumsplash10-0a4i-7590000000-d6b48e735e12dba97819Spectrum
GC-MSTridecanol, non-derivatized, GC-MS Spectrumsplash10-0a4l-9000000000-31719e7c569e2c37eeacSpectrum
GC-MSTridecanol, non-derivatized, GC-MS Spectrumsplash10-0a4l-9100000000-0a23212ce806e69dabc9Spectrum
GC-MSTridecanol, non-derivatized, GC-MS Spectrumsplash10-05o0-9100000000-89139b9e728accd0f92fSpectrum
GC-MSTridecanol, non-derivatized, GC-MS Spectrumsplash10-0a4i-7590000000-d6b48e735e12dba97819Spectrum
Predicted GC-MSTridecanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0awm-9500000000-c4675f70003cb6892870Spectrum
Predicted GC-MSTridecanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-9520000000-a70bd18d879f23f2bfb6Spectrum
Predicted GC-MSTridecanol, 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
ChemSpider ID7915
ChEMBL IDCHEMBL24832
KEGG Compound IDC14509
Pubchem Compound ID8207
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB13316
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID112-70-9
GoodScent IDrw1156881
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
Flavours
FlavorCitations
must
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
musty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference