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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:31:42 UTC
Update Date2019-01-11 19:38:30 UTC
HMDB IDHMDB0029638
Secondary Accession Numbers
  • HMDB29638
Metabolite Identification
Common Name4-Methylbenzaldehyde
Description4-Methylbenzaldehyde is found in alcoholic beverages. 4-Methylbenzaldehyde is a component of *FEMA 3068* together with the o- and m-isomers. 4-Methylbenzaldehyde is a flavouring ingredient. Methylbenzaldehydes are present in roasted nuts, cooked beef, cider, tomato, coffee, tea and elderberry juic
Structure
Data?1547235510
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
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
DescriptionThis compound 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
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-6 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility2.27 mg/mL at 25 °CNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.47 g/LALOGPS
logP2.01ALOGPS
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
Polarizability13.17 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-01bc-9600000000-ce2e5bcb9aa7941f7f8bJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-01bc-8900000000-cc469f3657d6fab4bdefJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-01bc-9700000000-ff0e14ae428ad7d54394JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00r6-9500000000-8499fc6c52a970ddef6fJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-01bc-9600000000-ce2e5bcb9aa7941f7f8bJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-01bc-8900000000-cc469f3657d6fab4bdefJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-01bc-9700000000-ff0e14ae428ad7d54394JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00r6-9500000000-8499fc6c52a970ddef6fJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dl-7900000000-acfd82b6910ab19dc8d7JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-9362f48133f31ddd74ffJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-1900000000-d5b9f692b57ef151c9c8JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fb9-9100000000-481e99622a759871cc28JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-75cec0be2fe89d6590b0JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-75cec0be2fe89d6590b0JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9700000000-be1fac9e49413c7699b3JSpectraViewer | MoNA
MSMass Spectrum (Electron Ionization)splash10-01bc-9700000000-1039b386245d6043345aJSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Adult (>18 years old)Both
Normal
details
SalivaDetected but not Quantified Adult (>18 years old)Both
Normal
    • Zerihun T. Dame, ...
details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Adult (>18 years old)Both
Campylobacter jejuni infection
details
FecesDetected but not Quantified Adult (>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
FoodDB IDFDB000808
KNApSAcK IDNot Available
Chemspider ID13865424
KEGG Compound IDC06758
BioCyc IDCPD-8773
BiGG IDNot Available
Wikipedia Link4-Methylbenzaldehyde
METLIN IDNot Available
PubChem Compound7725
PDB IDNot Available
ChEBI ID28617
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.. .