Record Information
Version1.0
Creation date2011-09-21 00:22:56 UTC
Update date2019-11-26 03:21:07 UTC
Primary IDFDB022991
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Methylsalicylic acid
Description3-Cresotinic acid, also known as 2,3-cresotinate or homosalicylic acid, belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids. 3-Cresotinic acid exists in all living organisms, ranging from bacteria to humans. 3-Cresotinic acid has been detected, but not quantified in, milk (cow). This could make 3-cresotinic acid a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 3-Cresotinic acid.
CAS Number83-40-9
Structure
Thumb
Synonyms
SynonymSource
2,3-Cresotinic acidChEBI
2-Hydroxy-3-methylbenzoic acidChEBI
2-Hydroxy-m-toluic acidChEBI
3-Methyl-2-hydroxybenzoic acidChEBI
3-MethylsalicylsaeureChEBI
3-MSChEBI
Acide hydroxytoluiqueChEBI
Acido hidroxitoluicoChEBI
Acidum hydroxytoluicumChEBI
beta-Cresotinic acidChEBI
Cresotic acidChEBI
Cresotinic acidChEBI
Homosalicylic acidChEBI
Hydroxytoluic acidChEBI
HydroxytoluylsaeureChEBI
O-Cresotic acidChEBI
O-Cresotinic acidChEBI
O-Homosalicylic acidChEBI
2,3-CresotinateGenerator
2-Hydroxy-3-methylbenzoateGenerator
2-Hydroxy-m-toluateGenerator
3-Methyl-2-hydroxybenzoateGenerator
b-CresotinateGenerator
b-Cresotinic acidGenerator
beta-CresotinateGenerator
Β-cresotinateGenerator
Β-cresotinic acidGenerator
CresotateGenerator
CresotinateGenerator
HomosalicylateGenerator
HydroxytoluateGenerator
O-CresotateGenerator
O-CresotinateGenerator
O-HomosalicylateGenerator
3-CresotinateGenerator
2,3-CresotateHMDB
2,3-Cresotic acidHMDB
2-Hydroxy-3-methyl-benzoateHMDB
2-Hydroxy-3-methyl-benzoic acidHMDB
3-MethylsalicylateHMDB, Generator
3-Methylsalicylic acidHMDB, Generator
3-Cresotinic acidmanual
o-Cresotic acidhmdb
o-Cresotinic acidhmdb
o-Homosalicylic acidhmdb
β-cresotinateGenerator
β-cresotinic acidGenerator
Predicted Properties
PropertyValueSource
Water Solubility2.88 g/LALOGPS
logP2.38ALOGPS
logP2.49ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)2.8ChemAxon
pKa (Strongest Basic)-6.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.34 m³·mol⁻¹ChemAxon
Polarizability14.89 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H8O3
IUPAC name2-hydroxy-3-methylbenzoic acid
InChI IdentifierInChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11)
InChI KeyWHSXTWFYRGOBGO-UHFFFAOYSA-N
Isomeric SMILESCC1=C(O)C(=CC=C1)C(O)=O
Average Molecular Weight152.1473
Monoisotopic Molecular Weight152.047344122
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
  • O-cresol
  • 1-hydroxy-4-unsubstituted benzenoid
  • Toluene
  • Phenol
  • Vinylogous acid
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Role

Industrial application:

Physico-Chemical Properties - Experimental
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-MS3-Methylsalicylic acid, non-derivatized, GC-MS Spectrumsplash10-0pe9-5900000000-cf8848c42302842dd0c8Spectrum
GC-MS3-Methylsalicylic acid, non-derivatized, GC-MS Spectrumsplash10-0pe9-5900000000-cf8848c42302842dd0c8Spectrum
Predicted GC-MS3-Methylsalicylic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0zfr-3900000000-58d4442d25d354ea8250Spectrum
Predicted GC-MS3-Methylsalicylic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00e9-9270000000-5addf25a6a3c112fcc19Spectrum
Predicted GC-MS3-Methylsalicylic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-000i-0900000000-18d080f042369a03c151Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-004i-9200000000-184faa455a8a1d2e3e09Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-004i-9000000000-93cd54dea593e380531bSpectrum
MS/MSLC-MS/MS Spectrum - EI-B (JEOL JMS-AX-505-H) , Positivesplash10-0pe9-5900000000-f200acc1fc370b23e6a3Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0900000000-18caaefccab4e8cc5eb9Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0900000000-c111bc5ce19356bf1060Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-30501642266048e4ecdfSpectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-004i-9000000000-94abc528396a05fff04cSpectrum
MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-b91ea3334c07f5a4e0a3Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-004r-9800000000-5f175c40b70fd8ef64adSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udr-0900000000-a8b10af4dbd573665381Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-0900000000-099c445b2ff918d14bbeSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-07g0-9200000000-18a214d03fcfcbaf5dbeSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0zfr-0900000000-fa9bccb104effb66a8cdSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0900000000-3fe98ba0c8db041eee86Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-6900000000-66f4138269780e17026aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-5637d0352dae2bf959adSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-2900000000-e0632bd713ede9ac75b9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kdi-9200000000-fb0862a027edf55d4140Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-6e7973f3c6d493dc1b79Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1900000000-03ee6ab78874e8b19483Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ar0-9300000000-691b378f8739be958559Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
2D NMR[1H,13C] 2D NMR SpectrumSpectrum
ChemSpider ID6482
ChEMBL IDCHEMBL448399
KEGG Compound IDC14088
Pubchem Compound ID6738
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB02390
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 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
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference