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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:31:42 UTC
Update Date2021-10-13 06:01:53 UTC
HMDB IDHMDB0029638
Secondary Accession Numbers
  • HMDB29638
Metabolite Identification
Common Name4-Methylbenzaldehyde
Description4-Methylbenzaldehyde, also known as p-toluylaldehyde or p-formyltoluene, belongs to the class of organic compounds known as benzoyl derivatives. A tolualdehyde compound with the methyl substituent at the 4-position. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-). 4-Methylbenzaldehyde is a cherry and fruity tasting compound. 4-Methylbenzaldehyde has been detected, but not quantified, in several different foods, such as caraway, sweet cherries, tea, nuts, and coffee and coffee products.
Structure
Data?1582753445
Synonyms
ValueSource
4-TolualdehydeChEBI
4-ToluylaldehydeChEBI
p-FormyltolueneChEBI
p-MethylbenzaldehydeChEBI
p-ToluylaldehydeChEBI
p-TolylaldehydeChEBI
Para-methylbenzaldehydeChEBI
Para-tolualdehydeChEBI
Para-toluyl aldehydeChEBI
ParatolualdehydeChEBI
PTALChEBI
4-Methyl-benzaldehydeHMDB
P-TolualdehydeHMDB
P-Toluic aldehydeHMDB
4-MethylbenzaldehydeChEBI
Chemical FormulaC8H8O
Average Molecular Weight120.1485
Monoisotopic Molecular Weight120.057514878
IUPAC Name4-methylbenzaldehyde
Traditional NameP-tolualdehyde
CAS Registry Number104-87-0
SMILES
CC1=CC=C(C=O)C=C1
InChI Identifier
InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3
InChI KeyFXLOVSHXALFLKQ-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
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-6 °CNot Available
Boiling Point204.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility2.27 mg/mL at 25 °CNot Available
LogP2.100 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.47 g/LALOGPS
logP10(2.01) 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
Polarizability13.17 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]+123.30831661259
DarkChem[M-H]-120.51231661259
DeepCCS[M+H]+125.73630932474
DeepCCS[M-H]-122.00630932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-MethylbenzaldehydeCC1=CC=C(C=O)C=C11644.5Standard polar33892256
4-MethylbenzaldehydeCC1=CC=C(C=O)C=C11026.3Standard non polar33892256
4-MethylbenzaldehydeCC1=CC=C(C=O)C=C11083.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 4-Methylbenzaldehyde EI-B (Non-derivatized)splash10-01bc-9600000000-ce2e5bcb9aa7941f7f8b2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Methylbenzaldehyde EI-B (Non-derivatized)splash10-01bc-8900000000-cc469f3657d6fab4bdef2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Methylbenzaldehyde EI-B (Non-derivatized)splash10-01bc-9700000000-ff0e14ae428ad7d543942017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Methylbenzaldehyde EI-B (Non-derivatized)splash10-00r6-9500000000-8499fc6c52a970ddef6f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Methylbenzaldehyde EI-B (Non-derivatized)splash10-01bc-9600000000-ce2e5bcb9aa7941f7f8b2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Methylbenzaldehyde EI-B (Non-derivatized)splash10-01bc-8900000000-cc469f3657d6fab4bdef2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Methylbenzaldehyde EI-B (Non-derivatized)splash10-01bc-9700000000-ff0e14ae428ad7d543942018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Methylbenzaldehyde EI-B (Non-derivatized)splash10-00r6-9500000000-8499fc6c52a970ddef6f2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methylbenzaldehyde GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dl-7900000000-acfd82b6910ab19dc8d72016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methylbenzaldehyde GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-01bc-9700000000-1039b386245d6043345a2015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylbenzaldehyde 10V, Positive-QTOFsplash10-00di-0900000000-9362f48133f31ddd74ff2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylbenzaldehyde 20V, Positive-QTOFsplash10-00di-1900000000-d5b9f692b57ef151c9c82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylbenzaldehyde 40V, Positive-QTOFsplash10-0fb9-9100000000-481e99622a759871cc282016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylbenzaldehyde 10V, Negative-QTOFsplash10-014i-0900000000-75cec0be2fe89d6590b02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylbenzaldehyde 20V, Negative-QTOFsplash10-014i-0900000000-75cec0be2fe89d6590b02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylbenzaldehyde 40V, Negative-QTOFsplash10-014i-9700000000-be1fac9e49413c7699b32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylbenzaldehyde 10V, Negative-QTOFsplash10-014i-0900000000-972f865a96261dcb891a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylbenzaldehyde 20V, Negative-QTOFsplash10-014i-4900000000-4f75f82822455b674cbf2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylbenzaldehyde 40V, Negative-QTOFsplash10-00kf-9200000000-88842142b7b5e6c0d9392021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylbenzaldehyde 10V, Positive-QTOFsplash10-0006-9100000000-08879aa81833e1021a262021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylbenzaldehyde 20V, Positive-QTOFsplash10-0006-9000000000-1b8adc639ba759803e532021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylbenzaldehyde 40V, Positive-QTOFsplash10-0f96-9000000000-0ec0de4050c8dfde95642021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
    • Zerihun T. Dame, ...
details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative Colitis
details
Associated Disorders and Diseases
Disease References
Ulcerative colitis
  1. Garner CE, Smith S, de Lacy Costello B, White P, Spencer R, Probert CS, Ratcliffe NM: Volatile organic compounds from feces and their potential for diagnosis of gastrointestinal disease. FASEB J. 2007 Jun;21(8):1675-88. Epub 2007 Feb 21. [PubMed:17314143 ]
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000808
KNApSAcK IDC00047546
Chemspider ID13865424
KEGG Compound IDC06758
BioCyc IDCPD-8773
BiGG IDNot Available
Wikipedia Link4-Methylbenzaldehyde
METLIN IDNot Available
PubChem Compound7725
PDB IDNot Available
ChEBI ID28617
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1003422
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.. .