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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:44 UTC
Update Date2022-03-07 02:53:24 UTC
HMDB IDHMDB0032603
Secondary Accession Numbers
  • HMDB32603
Metabolite Identification
Common Name2-Hydroxy-4-methylbenzaldehyde
Description2-Hydroxy-4-methylbenzaldehyde belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group. 2-Hydroxy-4-methylbenzaldehyde is an almond, bitter, and phenolic tasting compound. Based on a literature review very few articles have been published on 2-Hydroxy-4-methylbenzaldehyde.
Structure
Data?1563862281
Synonyms
ValueSource
2,4-CresotaldehydeHMDB
2-Formyl-5-methylphenolHMDB
2-Hydroxy-4-methyl-benzaldehydeHMDB
2-Hydroxy-P-tolualdehydeHMDB
4-Methyl salicylaldehydeHMDB
4-Methyl-2-hydroxybenzaldehydeHMDB
4-Methylsalicyclic aldehydeHMDB
4-MethylsalicylaldehydeHMDB
FEMA 3697HMDB
m-Cresol-6-aldehydeHMDB
m-HomosalicylaldehydeHMDB
Chemical FormulaC8H8O2
Average Molecular Weight136.1479
Monoisotopic Molecular Weight136.0524295
IUPAC Name2-hydroxy-4-methylbenzaldehyde
Traditional Name2-hydroxy-4-methylbenzaldehyde
CAS Registry Number698-27-1
SMILES
CC1=CC(O)=C(C=O)C=C1
InChI Identifier
InChI=1S/C8H8O2/c1-6-2-3-7(5-9)8(10)4-6/h2-5,10H,1H3
InChI KeyJODRRPJMQDFCBJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentHydroxybenzaldehydes
Alternative Parents
Substituents
  • Hydroxybenzaldehyde
  • M-cresol
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Toluene
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point60 - 61 °CNot Available
Boiling Point760.00 to 223.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP1.987 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility5.04 g/LALOGPS
logP1.62ALOGPS
logP2.55ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)8.5ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity39.66 m³·mol⁻¹ChemAxon
Polarizability14.05 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+127.64531661259
DarkChem[M-H]-124.09731661259
DeepCCS[M+H]+130.67930932474
DeepCCS[M-H]-126.93530932474
DeepCCS[M-2H]-164.55130932474
DeepCCS[M+Na]+140.08930932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Hydroxy-4-methylbenzaldehydeCC1=CC(O)=C(C=O)C=C11749.8Standard polar33892256
2-Hydroxy-4-methylbenzaldehydeCC1=CC(O)=C(C=O)C=C11202.2Standard non polar33892256
2-Hydroxy-4-methylbenzaldehydeCC1=CC(O)=C(C=O)C=C11246.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Hydroxy-4-methylbenzaldehyde,1TMS,isomer #1CC1=CC=C(C=O)C(O[Si](C)(C)C)=C11419.1Semi standard non polar33892256
2-Hydroxy-4-methylbenzaldehyde,1TBDMS,isomer #1CC1=CC=C(C=O)C(O[Si](C)(C)C(C)(C)C)=C11678.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxy-4-methylbenzaldehyde GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-1900000000-4052b4a288f06f4753242017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxy-4-methylbenzaldehyde GC-MS (1 TMS) - 70eV, Positivesplash10-059f-5910000000-cea8942474688b7860d22017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxy-4-methylbenzaldehyde GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxy-4-methylbenzaldehyde GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-4-methylbenzaldehyde 10V, Positive-QTOFsplash10-000i-0900000000-fc28f6cad5b71dfa1b932015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-4-methylbenzaldehyde 20V, Positive-QTOFsplash10-000i-1900000000-9b624a6fdedb3b39cf752015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-4-methylbenzaldehyde 40V, Positive-QTOFsplash10-0gbc-9300000000-59642e232473c7fbc15a2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-4-methylbenzaldehyde 10V, Negative-QTOFsplash10-000i-0900000000-6b594181399136d2a7532015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-4-methylbenzaldehyde 20V, Negative-QTOFsplash10-000i-0900000000-ce15f1695ea495210bba2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-4-methylbenzaldehyde 40V, Negative-QTOFsplash10-014r-9500000000-5167cc652f69e61e920d2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-4-methylbenzaldehyde 10V, Negative-QTOFsplash10-000i-0900000000-85183aae6dd12de03af02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-4-methylbenzaldehyde 20V, Negative-QTOFsplash10-0a4r-0900000000-d46ee5c300e7bbe8b31d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-4-methylbenzaldehyde 40V, Negative-QTOFsplash10-0gbc-9100000000-cb519b02d4a2ddcd5a1f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-4-methylbenzaldehyde 10V, Positive-QTOFsplash10-05mx-4900000000-7a975bd37bb97f9bea4f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-4-methylbenzaldehyde 20V, Positive-QTOFsplash10-05p6-9400000000-a2e83245f29b7907b48f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-4-methylbenzaldehyde 40V, Positive-QTOFsplash10-004l-9000000000-6f38f5ec418e76db3a4e2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010543
KNApSAcK IDC00050721
Chemspider ID55144
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-Hydroxy-4-methylbenzaldehyde
METLIN IDNot Available
PubChem Compound61200
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1037471
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .