Record Information
Version1.0
Creation date2010-04-08 22:04:43 UTC
Update date2019-11-27 17:03:40 UTC
Primary IDFDB000807
Secondary Accession Numbers
  • FDB010396
Chemical Information
FooDB 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 is an extremely weak basic (essentially neutral) compound (based on its pKa). 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 alcoholic beverages, coffee and coffee products, garden tomato, nuts, and tea. This could make 3-methylbenzaldehyde a potential biomarker for the consumption of these foods.
CAS Number620-23-5
Structure
Thumb
Synonyms
SynonymSource
3-TolylaldehydeChEBI
m-MethylbenzaldehydeChEBI
m-ToluylaldehydeChEBI
m-Tolyl aldehydeChEBI
m-TolualdehydeKegg
m-Toluic aldehydeHMDB
3-MethylbenzaldehydeChEBI
Predicted 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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC8H8O
IUPAC name3-methylbenzaldehyde
InChI IdentifierInChI=1S/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3
InChI KeyOVWYEQOVUDKZNU-UHFFFAOYSA-N
Isomeric SMILESCC1=CC(C=O)=CC=C1
Average Molecular Weight120.1485
Monoisotopic Molecular Weight120.057514878
Classification
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

Source:

Biological location:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 79.97%; H 6.71%; O 13.32%DFC
Melting Point< 25 oC
Boiling PointBp17 93-94°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd21.44 1.02DFC
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00r6-9400000000-378d825b08edd9bccec3View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-01bc-9600000000-7f4acd144c76cb1a232aView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00r6-9400000000-378d825b08edd9bccec3View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-01bc-9600000000-7f4acd144c76cb1a232aView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dl-8900000000-92b5608d69a49c060c02View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-5c467e0ed24b6093b2a7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0900000000-4fa9dc953b937ddae4ccView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01b9-9300000000-7641945ddcc0018b6cbdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-c6c083d6a4f200486492View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-57cd99036f4a41045541View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-8900000000-dc5fb27370e97d4a4f4fView in MoNA
MSMass Spectrum (Electron Ionization)splash10-01bc-9700000000-3c6246cd47a8d721b7c1View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDBHW13-R:BHW13-R
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1051061
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cherry
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
benzaldehyde
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
phenolic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference