2-Hydroxy-6-tridecylbenzoic acid (CHEM031876)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 02:59:04 UTC
Update Date2016-11-09 01:19:21 UTC
Accession NumberCHEM031876
Identification
Common Name2-Hydroxy-6-tridecylbenzoic acid
ClassSmall Molecule
Description2-Hydroxy-6-tridecylbenzoic acid is found in fats and oils. 2-Hydroxy-6-tridecylbenzoic acid is isolated from pistachio shells. 2-Hydroxy-6-tridecylbenzoic acid is isolated from Ginkgo biloba (ginkgo).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Hydroxy-6-tridecylbenzoateGenerator
6-Tridecyl phenolChEMBL, HMDB
2-Hydroxy-6-tridecyl-benzoic acidHMDB
6-N-Tridecylsalicylic acidHMDB, MeSH
6-Tridecyl-salicylic acidHMDB
6-Tridecylsalicylic acidHMDB
Salicylic acid, 6-tridecyl- (8ci)HMDB
6-N-TDSCAMeSH
Chemical FormulaC20H32O3
Average Molecular Mass320.466 g/mol
Monoisotopic Mass320.235 g/mol
CAS Registry Number20261-38-5
IUPAC Name2-hydroxy-6-tridecylbenzoic acid
Traditional Name2-hydroxy-6-tridecylbenzoic acid
SMILESCCCCCCCCCCCCCC1=C(C(O)=O)C(O)=CC=C1
InChI IdentifierInChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18(21)19(17)20(22)23/h13,15-16,21H,2-12,14H2,1H3,(H,22,23)
InChI KeyVEPUCZUJLKAVNM-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentSalicylic acids
Alternative Parents
Substituents
  • Salicylic acid
  • Benzoic acid
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Vinylogous acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0011 g/LALOGPS
logP7.24ALOGPS
logP7.83ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)2.64ChemAxon
pKa (Strongest Basic)-6.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity95.55 m³·mol⁻¹ChemAxon
Polarizability39.86 ųChemAxon
Number of Rings1ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0596-5912000000-e3210e2a3d493d9d31ebSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0596-5912000000-e3210e2a3d493d9d31ebSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0kg6-8950000000-6b1e930f8ffe22224a80Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0002-9306600000-55ddc4aa5ede8f386171Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fk9-0129000000-e276cb24f9cabc307b5aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0umi-5956000000-8e70518de6fde87bc7d0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-7920000000-7561c834e31b5a030772Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-016r-0069000000-047cccef32d268925c00Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0092000000-678b403b1d0e92d7d223Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05di-2390000000-7ff6bc2b1c61c40c470eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0019000000-ba9e16e44ba52c6f2141Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00or-0193000000-1481cdae27aff33b0e27Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-2930000000-e6b022760a01f2f3ce8cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0009000000-c2e00adcc0bd178d999cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-4859000000-af147d16e43684beb21dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0537-9400000000-995fda99938be1abd0c6Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0038520
FooDB IDFDB017903
Phenol Explorer IDNot Available
KNApSAcK IDC00054403
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID141696
ChEBI IDNot Available
PubChem Compound ID161306
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.