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Showing Compound 3-Methylsalicylic acid (FDB022991)

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
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
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
Physico-Chemical Properties - Experimental
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-0900000000-18d080f042369a03c1512012-07-25View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-004i-9200000000-184faa455a8a1d2e3e092012-07-25View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-004i-9000000000-93cd54dea593e380531b2012-07-25View Spectrum
MS/MSLC-MS/MS Spectrum - EI-B (JEOL JMS-AX-505-H) , Positivesplash10-0pe9-5900000000-f200acc1fc370b23e6a32012-08-31View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0900000000-18caaefccab4e8cc5eb92021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0900000000-c111bc5ce19356bf10602021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-30501642266048e4ecdf2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-004i-9000000000-94abc528396a05fff04c2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-b91ea3334c07f5a4e0a32021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-004r-9800000000-5f175c40b70fd8ef64ad2021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udr-0900000000-a8b10af4dbd5736653812017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-0900000000-099c445b2ff918d14bbe2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-07g0-9200000000-18a214d03fcfcbaf5dbe2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0zfr-0900000000-fa9bccb104effb66a8cd2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0900000000-3fe98ba0c8db041eee862017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-6900000000-66f4138269780e17026a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-5637d0352dae2bf959ad2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-2900000000-e0632bd713ede9ac75b92021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kdi-9200000000-fb0862a027edf55d41402021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-6e7973f3c6d493dc1b792021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1900000000-03ee6ab78874e8b194832021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ar0-9300000000-691b378f8739be9585592021-09-24View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)Spectrum
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
Processing...
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