Record Information
Version1.0
Creation date2010-04-08 22:13:23 UTC
Update date2019-11-26 03:15:24 UTC
Primary IDFDB017904
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Hydroxy-6-(8-tridecenyl)benzoic acid
Description2-Hydroxy-6-(8-tridecenyl)benzoic acid belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids. 2-Hydroxy-6-(8-tridecenyl)benzoic acid has been detected, but not quantified in, nuts. This could make 2-hydroxy-6-(8-tridecenyl)benzoic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Hydroxy-6-(8-tridecenyl)benzoic acid.
CAS Number88640-88-4
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.00067 g/LALOGPS
logP6.87ALOGPS
logP7.46ChemAxon
logS-5.7ALOGPS
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 Count12ChemAxon
Refractivity96.66 m³·mol⁻¹ChemAxon
Polarizability38.4 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC20H30O3
IUPAC name2-hydroxy-6-[(7Z)-tridec-7-en-1-yl]benzoic acid
InChI IdentifierInChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18(21)19(17)20(22)23/h6-7,13,15-16,21H,2-5,8-12,14H2,1H3,(H,22,23)/b7-6-
InChI KeyNIHXXEQAKMXJMU-SREVYHEPSA-N
Isomeric SMILESCCCCC\C=C/CCCCCCC1=C(C(O)=O)C(O)=CC=C1
Average Molecular Weight318.4504
Monoisotopic Molecular Weight318.219494826
Classification
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
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-Hydroxy-6-(8-tridecenyl)benzoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0bt9-4940000000-d137623b6bbf5033b380Spectrum
Predicted GC-MS2-Hydroxy-6-(8-tridecenyl)benzoic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-7707900000-b7e85f0c769e2424ad96Spectrum
Predicted GC-MS2-Hydroxy-6-(8-tridecenyl)benzoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0139000000-8d2ce45d5e24615ee9472016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0gl0-6954000000-5947c6da3c651c3e1ced2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-5920000000-153ef1c515d646a7bcd12016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01b9-0079000000-eb1876062dd94e939c242016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0091000000-7d2049b4494b30376ab92016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fr-1390000000-47477236061057e86f522016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0019000000-48eeb5e420013107e7ce2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0193000000-abe76d2cef083e36e4f42021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-029l-2940000000-f77cd71fecd61e854add2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0109000000-23a921452f38fd0c6ef42021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014l-6967000000-6757dd1a325b33cf6e352021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066u-9500000000-c44aabf6e172c13720892021-09-24View Spectrum
NMRNot Available
ChemSpider ID30777262
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38521
CRC / DFC (Dictionary of Food Compounds) IDLBQ68-X:LBQ69-Y
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
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
Processing...
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