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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:41 UTC
Update Date2021-10-13 06:01:52 UTC
HMDB IDHMDB0029636
Secondary Accession Numbers
  • HMDB29636
Metabolite Identification
Common Name2-Methylbenzaldehyde
Description2-Methylbenzaldehyde, also known as 2-formyltoluene or O-toluic aldehyde, belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-). 2-Methylbenzaldehyde exists in all living organisms, ranging from bacteria to humans. 2-Methylbenzaldehyde is a cherry tasting compound. 2-Methylbenzaldehyde is found, on average, in the highest concentration within soft-necked garlics (Allium sativum L. var. sativum). 2-Methylbenzaldehyde has also been detected, but not quantified in, several different foods, such as herbal tea, nuts, teas (Camellia sinensis), arabica coffees (Coffea arabica), and fruits. This could make 2-methylbenzaldehyde a potential biomarker for the consumption of these foods. 2-Methylbenzaldehyde is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on 2-Methylbenzaldehyde.
Structure
Data?1582753445
Synonyms
ValueSource
2-FormyltolueneChEBI
2-TolualdehydeChEBI
O-MethylbenazldehydeChEBI
O-Toluic aldehydeChEBI
O-ToluylaldehydeChEBI
O-TolylaldehydeChEBI
O-TolualdehydeKegg
2-Methyl-benzaldehydeHMDB
O-MethylbenzaldehydeHMDB
O-Tolualdehyde (8ci)HMDB
Toluic aldehydeHMDB
2-MethylbenzaldehydeChEBI
Chemical FormulaC8H8O
Average Molecular Weight120.1485
Monoisotopic Molecular Weight120.057514878
IUPAC Name2-methylbenzaldehyde
Traditional Name2-methylbenzaldehyde
CAS Registry Number529-20-4
SMILES
CC1=CC=CC=C1C=O
InChI Identifier
InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3
InChI KeyBTFQKIATRPGRBS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoyl derivatives
Direct ParentBenzoyl derivatives
Alternative Parents
Substituents
  • Benzoyl
  • Benzaldehyde
  • Aryl-aldehyde
  • Toluene
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aldehyde
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point< 25 °CNot Available
Boiling Point200.00 to 201.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1178 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.26Not Available
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.52 g/LALOGPS
logP10(1.91) g/LALOGPS
logP10(2.2) g/LChemAxon
logS10(-1.9) g/LALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity37.68 m³·mol⁻¹ChemAxon
Polarizability13.02 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+122.86631661259
DarkChem[M-H]-120.00731661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Methylbenzaldehyde EI-B (Non-derivatized)splash10-00r6-9500000000-7839fe7727fd4eead2bf2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methylbenzaldehyde EI-B (Non-derivatized)splash10-00r6-9700000000-72d2bc27d082e353fdb52017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methylbenzaldehyde EI-B (Non-derivatized)splash10-00r6-9500000000-7839fe7727fd4eead2bf2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methylbenzaldehyde EI-B (Non-derivatized)splash10-00r6-9700000000-72d2bc27d082e353fdb52018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylbenzaldehyde GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dl-7900000000-232899cda3ab1847c66f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylbenzaldehyde GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-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-Methylbenzaldehyde 10V, Positive-QTOFsplash10-00di-0900000000-019817b947961eb29ada2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbenzaldehyde 20V, Positive-QTOFsplash10-00di-1900000000-64627ae5346315ea074b2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbenzaldehyde 40V, Positive-QTOFsplash10-0fb9-9100000000-21d09aaf96c0313c8da32016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbenzaldehyde 10V, Negative-QTOFsplash10-014i-0900000000-aafb4aa5db19feabe56b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbenzaldehyde 20V, Negative-QTOFsplash10-014i-0900000000-2a244ec43dc34774659e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbenzaldehyde 40V, Negative-QTOFsplash10-0gb9-9500000000-840266808ce037d0f7fe2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbenzaldehyde 10V, Positive-QTOFsplash10-0006-9000000000-bca8ab6c045e7bafd02c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbenzaldehyde 20V, Positive-QTOFsplash10-0006-9100000000-e75f59678c6705d4db242021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbenzaldehyde 40V, Positive-QTOFsplash10-0f96-9000000000-eb6459d98ad8620c4de12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbenzaldehyde 10V, Negative-QTOFsplash10-014i-2900000000-bd66656f2642ffbf64722021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbenzaldehyde 20V, Negative-QTOFsplash10-0006-9200000000-7fbf24b205a62f89b0092021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbenzaldehyde 40V, Negative-QTOFsplash10-0006-9000000000-5671d4c535a6553aaf0d2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart 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 IDFDB000806
KNApSAcK IDNot Available
Chemspider ID21106524
KEGG Compound IDC07214
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-Methylbenzaldehyde
METLIN IDNot Available
PubChem Compound10722
PDB IDNot Available
ChEBI ID27434
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1055241
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.. .