Record Information
Version1.0
Creation date2010-04-08 22:04:43 UTC
Update date2018-01-23 18:46:05 UTC
Primary IDFDB000806
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Methylbenzaldehyde
Description2-Methylbenzaldehyde, also known as O-toluylaldehyde or 2-formyltoluene, 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 is an extremely weak basic (essentially neutral) compound (based on its pKa). 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 in soft-necked garlics. 2-Methylbenzaldehyde has also been detected, but not quantified in, several different foods, such as nuts, tea, alcoholic beverages, coffee and coffee products, and chinese cinnamons. This could make 2-methylbenzaldehyde a potential biomarker for the consumption of these foods.
CAS Number529-20-4
Structure
Thumb
Synonyms
SynonymSource
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
Benzaldehyde, 2-methyl-biospider
O-methylbenazldehydebiospider
O-methylbenzaldehydebiospider
o-Tolualdehydedb_source
o-Tolualdehyde (8CI)biospider
o-Toluic aldehydedb_source
O-toluylaldehydebiospider
O-tolylaldehydebiospider
Predicted Properties
PropertyValueSource
Water Solubility1.52 g/LALOGPS
logP1.91ALOGPS
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
Polarizability13.02 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC8H8O
IUPAC name2-methylbenzaldehyde
InChI IdentifierInChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3
InChI KeyBTFQKIATRPGRBS-UHFFFAOYSA-N
Isomeric SMILESCC1=CC=CC=C1C=O
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 ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

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 PointBp6 68-72°DFC
Experimental Water SolubilityNot Available
Experimental logP2.26SANGSTER (1994)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd194 1.04DFC
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00r6-9500000000-7839fe7727fd4eead2bfJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00r6-9700000000-72d2bc27d082e353fdb5JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00r6-9500000000-7839fe7727fd4eead2bfJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00r6-9700000000-72d2bc27d082e353fdb5JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dl-7900000000-232899cda3ab1847c66fJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-019817b947961eb29adaJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-1900000000-64627ae5346315ea074bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fb9-9100000000-21d09aaf96c0313c8da3JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-aafb4aa5db19feabe56bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-2a244ec43dc34774659eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gb9-9500000000-840266808ce037d0f7feJSpectraViewer
ChemSpider ID21106524
ChEMBL IDCHEMBL1487138
KEGG Compound IDC07214
Pubchem Compound ID10722
Pubchem Substance IDNot Available
ChEBI ID27434
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29636
CRC / DFC (Dictionary of Food Compounds) IDBHW02-N:BHW02-N
EAFUS IDNot Available
Dr. Duke ID2-METHYL-BENZALDEHYDE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1055241
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
cherry
  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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).