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Showing Compound o-Tolyl salicylate (FDB016794)

Record Information
Version1.0
Creation date2010-04-08 22:12:39 UTC
Update date2015-07-20 23:32:37 UTC
Primary IDFDB016794
Secondary Accession NumbersNot Available
Chemical Information
FooDB Nameo-Tolyl salicylate
Descriptiono-Tolyl salicylate belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). o-Tolyl salicylate is an eucalyptus and herbal tasting compound. Based on a literature review very few articles have been published on o-Tolyl salicylate.
CAS Number617-01-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
O-Tolyl salicylic acidGenerator
2-Methylphenyl 2-hydroxybenzoateHMDB
2-Methylphenyl salicylateHMDB
Benzoic acid, 2-hydroxy-, 2-methylphenyl esterHMDB
FEMA 3734HMDB
O-Cresyl salicylateHMDB
Salicylic acid, O-tolyl esterHMDB
2-Methylphenyl 2-hydroxybenzoic acidGenerator
Cresyl salicylate, o-biospider
o-Tolyl salicylatedb_source
Salicylic acid, o-tolyl esterbiospider
Tolyl salicylate, o-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.11 g/LALOGPS
logP3.91ALOGPS
logP4.49ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)9.67ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity64.88 m³·mol⁻¹ChemAxon
Polarizability23.89 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC14H12O3
IUPAC name2-methylphenyl 2-hydroxybenzoate
InChI IdentifierInChI=1S/C14H12O3/c1-10-6-2-5-9-13(10)17-14(16)11-7-3-4-8-12(11)15/h2-9,15H,1H3
InChI KeyKITKATPLNVHGFC-UHFFFAOYSA-N
Isomeric SMILESCC1=CC=CC=C1OC(=O)C1=CC=CC=C1O
Average Molecular Weight228.2433
Monoisotopic Molecular Weight228.07864425
Classification
Description Belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassDepsides and depsidones
Sub ClassNot Available
Direct ParentDepsides and depsidones
Alternative Parents
Substituents
  • Depside backbone
  • O-hydroxybenzoic acid ester
  • Benzoate ester
  • Salicylic acid or derivatives
  • Phenol ester
  • Benzoic acid or derivatives
  • Phenoxy compound
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Toluene
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Vinylogous acid
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 73.67%; H 5.30%; O 21.03%DFC
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
Predicted GC-MSo-Tolyl salicylate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-8900000000-2b34d0d07961531040f0Spectrum
Predicted GC-MSo-Tolyl salicylate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fkc-5910000000-d6333609c153ff8511c2Spectrum
Predicted GC-MSo-Tolyl salicylate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1390000000-7f15ec24e852cca5ccc32016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00fr-2940000000-02ff954c644855fb17db2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uk9-9300000000-3875344b99188d804ebd2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0190000000-24b173aa0c771d714a3e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-1490000000-fb41e5a1130b1d6ea1ac2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9400000000-98199a2eec02f3ca3ad82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-1900000000-ffc35205a9d9239437882021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1900000000-8b91e4d748ae05fecc712021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9600000000-49ded3a2b86a752c059e2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0910000000-fb7fde91c193058006bd2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-2900000000-fd52df1be690ecda19342021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05tf-9300000000-55fbaa90be598a869ee82021-09-24View Spectrum
NMRNot Available
ChemSpider ID55106
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61159
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37667
CRC / DFC (Dictionary of Food Compounds) IDBLP36-T:KTG49-F
EAFUS ID3698
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1037761
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
herbal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
eucalyptus
  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