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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:42 UTC
Update Date2022-03-07 02:52:14 UTC
HMDB IDHMDB0029637
Secondary Accession Numbers
  • HMDB29637
Metabolite Identification
Common Name3-Methylbenzaldehyde
Description3-Methylbenzaldehyde, also known as 3-tolylaldehyde, 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-). 3-Methylbenzaldehyde exists in all living organisms, ranging from bacteria to humans. 3-Methylbenzaldehyde is a sweet, benzaldehyde, and cherry tasting compound. 3-Methylbenzaldehyde has been detected, but not quantified, in several different foods, such as sweet cherries, alcoholic beverages, garden tomato, coffee and coffee products, and tea. This could make 3-methylbenzaldehyde a potential biomarker for the consumption of these foods. A tolualdehyde compound with the methyl substituent at the 3-position.
Structure
Data?1582753445
Synonyms
ValueSource
3-TolylaldehydeChEBI
m-MethylbenzaldehydeChEBI
m-ToluylaldehydeChEBI
m-Tolyl aldehydeChEBI
m-TolualdehydeKegg
m-Toluic aldehydeHMDB
3-MethylbenzaldehydeChEBI
Chemical FormulaC8H8O
Average Molecular Weight120.1485
Monoisotopic Molecular Weight120.057514878
IUPAC Name3-methylbenzaldehyde
Traditional Name3-methylbenzaldehyde
CAS Registry Number620-23-5
SMILES
CC1=CC(C=O)=CC=C1
InChI Identifier
InChI=1S/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3
InChI KeyOVWYEQOVUDKZNU-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

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point< 25 °CNot Available
Boiling Point199.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1183 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.100 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.51 g/LALOGPS
logP1.99ALOGPS
logP2.2ChemAxon
logS-1.9ALOGPS
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
Polarizability13.13 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]+123.61231661259
DarkChem[M-H]-120.60431661259
DeepCCS[M+H]+124.00730932474
DeepCCS[M-H]-120.82130932474
DeepCCS[M-2H]-157.88730932474
DeepCCS[M+Na]+132.82230932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-MethylbenzaldehydeCC1=CC(C=O)=CC=C11638.7Standard polar33892256
3-MethylbenzaldehydeCC1=CC(C=O)=CC=C11023.3Standard non polar33892256
3-MethylbenzaldehydeCC1=CC(C=O)=CC=C11065.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 3-Methylbenzaldehyde EI-B (Non-derivatized)splash10-00r6-9400000000-378d825b08edd9bccec32017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Methylbenzaldehyde EI-B (Non-derivatized)splash10-01bc-9600000000-7f4acd144c76cb1a232a2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Methylbenzaldehyde EI-B (Non-derivatized)splash10-00r6-9400000000-378d825b08edd9bccec32018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Methylbenzaldehyde EI-B (Non-derivatized)splash10-01bc-9600000000-7f4acd144c76cb1a232a2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methylbenzaldehyde GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dl-8900000000-92b5608d69a49c060c022017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methylbenzaldehyde GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-01bc-9700000000-3c6246cd47a8d721b7c12015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbenzaldehyde 10V, Positive-QTOFsplash10-00di-0900000000-5c467e0ed24b6093b2a72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbenzaldehyde 20V, Positive-QTOFsplash10-00di-0900000000-4fa9dc953b937ddae4cc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbenzaldehyde 40V, Positive-QTOFsplash10-01b9-9300000000-7641945ddcc0018b6cbd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbenzaldehyde 10V, Negative-QTOFsplash10-014i-0900000000-c6c083d6a4f2004864922016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbenzaldehyde 20V, Negative-QTOFsplash10-014i-0900000000-57cd99036f4a410455412016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbenzaldehyde 40V, Negative-QTOFsplash10-014i-8900000000-dc5fb27370e97d4a4f4f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbenzaldehyde 10V, Positive-QTOFsplash10-0006-9100000000-99c4a5e171626e0a01372021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbenzaldehyde 20V, Positive-QTOFsplash10-0006-9000000000-e242437d4edb6ce946f32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbenzaldehyde 40V, Positive-QTOFsplash10-0006-9000000000-dc15ca4a052d34ba83242021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbenzaldehyde 10V, Negative-QTOFsplash10-014i-0900000000-972f865a96261dcb891a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbenzaldehyde 20V, Negative-QTOFsplash10-00kf-9500000000-96ce957e4276561bad132021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbenzaldehyde 40V, Negative-QTOFsplash10-0006-9000000000-5671d4c535a6553aaf0d2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart 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 IDFDB000807
KNApSAcK IDC00055978
Chemspider ID21168826
KEGG Compound IDC07209
BioCyc IDCPD-8774
BiGG IDNot Available
Wikipedia LinkMethylbenzaldehyde
METLIN IDNot Available
PubChem Compound12105
PDB IDNot Available
ChEBI ID28476
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1051061
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .