Tridecanoic acid (CHEM003564)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesTargets (3)XML
Record Information
Version1.0
Creation Date2014-09-05 17:12:51 UTC
Update Date2026-04-03 00:51:05 UTC
Accession NumberCHEM003564
Identification
Common NameTridecanoic acid
ClassSmall Molecule
DescriptionTridecanoic acid is a short-chain fatty acid.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • HPV EPA Chemicals
  • OECD HPV Chemicals
  • T3DB toxins
  • ToxCast & Tox21 Chemicals
Contaminant Type
  • Animal Toxin
  • Food Toxin
  • Metabolite
  • Natural Compound
  • Organic Compound
  • Plant Toxin
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
C13:0ChEBI
N-TRIDECANOIC ACIDChEBI
N-Tridecoic acidChEBI
Tridecylic acidChEBI
N-TRIDECANOateGenerator
N-TridecoateGenerator
TridecylateGenerator
TridecanoateGenerator
(S)-2-AminotridecanoateHMDB
(S)-2-Aminotridecanoic acidHMDB
2S-amino-TridecanoateHMDB
2S-amino-Tridecanoic acidHMDB
Chemical FormulaC13H26O2
Average Molecular Mass214.344 g/mol
Monoisotopic Mass214.193 g/mol
CAS Registry Number638-53-9
IUPAC Nametridecanoic acid
Traditional Nametridecanoic acid
SMILESCCCCCCCCCCCCC(O)=O
InChI IdentifierInChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)
InChI KeySZHOJFHSIKHZHA-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentLong-chain fatty acids
Alternative Parents
Substituents
  • Long-chain fatty acid
  • Straight chain fatty acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginEndogenous
Cellular Locations
  • Extracellular
  • Membrane
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateSolid
AppearanceWhite powder.
Experimental Properties
PropertyValue
Melting Point44.5°C
Boiling Point312.4°C
Solubility33 mg/L (at 20°C)
Predicted Properties
PropertyValueSource
Water Solubility0.0039 g/LALOGPS
logP5.57ALOGPS
logP4.92ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)4.95ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity63.28 m³·mol⁻¹ChemAxon
Polarizability27.95 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9600000000-47009efe1dab396cbc36Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00dr-9320000000-c990904bdc703efca5eaSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, N/A (Annotated)splash10-03di-0090000000-34313db5ab452c3545d3Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, N/A (Annotated)splash10-03di-2190000000-d5ccc1a294cbb115ed4fSpectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF , Negativesplash10-03di-0090000000-2dadd8baad50427686a7Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 20V, Negativesplash10-03di-0090000000-48504f2b1093306b191cSpectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 10V, Negativesplash10-03di-0090000000-f329a7c76bcecedf8a57Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-TOF , negativesplash10-03di-0090000000-48504f2b1093306b191cSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-TOF , negativesplash10-03di-0090000000-f329a7c76bcecedf8a57Spectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-03di-0090000000-0c52e593d10a1a4101efSpectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-03di-0090000000-77f098208b1026f63123Spectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-03di-0090000000-9eff77504c828cb1628cSpectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-03di-0090000000-89bc5ec0a174509882b6Spectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-05gm-9000000000-90d1b4c8086b81c7f988Spectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-03di-0090000000-bd44aebb2379f35e276aSpectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-016r-9600000000-96a0c1cb6b605846ccefSpectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-9420000000-075a501bfd12df49789cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014j-0960000000-4c8ede31869f6223161bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-4910000000-d8d01123684b53906754Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9200000000-470003058e2f30f37670Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0290000000-5d682055384bb90ab305Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03xr-2790000000-eb8e86c4799f627b328aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9400000000-0c489558a9d75d20eca0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-06dr-9210000000-f3b9b99e0fb3221d0daeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0avi-9000000000-a2ccb957414b84728860Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-af51c070c0adf27ab0c2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0190000000-b5b304c46715ac3dfb8bSpectrum
MSMass Spectrum (Electron Ionization)splash10-06xx-9100000000-dce7696cc73940fd1569Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
2D NMR[1H,13C] 2D NMR SpectrumNot AvailableSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
Uses/SourcesThis is an endogenously produced metabolite found in the human body. It is used in metabolic reactions, catabolic reactions or waste generation.
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDB02448
HMDB IDHMDB0000910
FooDB IDFDB010409
Phenol Explorer IDNot Available
KNApSAcK IDC00007422
BiGG IDNot Available
BioCyc IDNot Available
METLIN ID5866
PDB IDNot Available
Wikipedia LinkTridecylic acid
Chemspider ID12013
ChEBI ID45919
PubChem Compound ID12530
Kegg Compound IDC17076
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSLink
General References
1. Kehoe, Lawrence J.; Schell, Raymond A. n-Heptanoic and n-tridecanoic acids from olefins, carbon monoxide and water. Ger. Offen. (1970), 17 pp.
2. Lee SH, Nam SY, Chung BC: Altered profile of endogenous steroids in the urine of patients with prolactinoma. Clin Biochem. 1998 Oct;31(7):529-35.
3. Alcorn SM, Orum TV, Steigerwalt AG, Foster JL, Fogleman JC, Brenner DJ: Taxonomy and pathogenicity of Erwinia cacticida sp. nov. Int J Syst Bacteriol. 1991 Apr;41(2):197-212.
4. Goldschmidt JC Jr, Panos C: Teichoic acids of Streptococcus agalactiae: chemistry, cytotoxicity, and effect on bacterial adherence to human cells in tissue culture. Infect Immun. 1984 Feb;43(2):670-7.
5. Kehoe, Lawrence J.; Schell, Raymond A. n-Heptanoic and n-tridecanoic acids from olefins, carbon monoxide and water. Ger. Offen. (1970), 17 pp.
6. Jensen RG: The composition of bovine milk lipids: January 1995 to December 2000. J Dairy Sci. 2002 Feb;85(2):295-350. doi: 10.3168/jds.S0022-0302(02)74079-4.
7. GARTON GA: THE COMPOSITION AND BIOSYNTHESIS OF MILK LIPIDS. J Lipid Res. 1963 Jul;4:237-54.
8. Keenan TW, Morre DJ, Olson DE, Yunghans WN, Patton S: Biochemical and morphological comparison of plasma membrane and milk fat globule membrane from bovine mammary gland. J Cell Biol. 1970 Jan;44(1):80-93.
9. Glasser F, Ferlay A, Chilliard Y: Oilseed lipid supplements and fatty acid composition of cow milk: a meta-analysis. J Dairy Sci. 2008 Dec;91(12):4687-703. doi: 10.3168/jds.2008-0987.