Record Information
Version1.0
Creation date2010-04-08 22:04:43 UTC
Update date2015-07-20 21:34:40 UTC
Primary IDFDB000808
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-Methylbenzaldehyde
DescriptionComponent of *FEMA 3068* together with the o- and m-isomers. Flavouring ingredient. Methylbenzaldehydes are present in roasted nuts, cooked beef, cider, tomato, coffee, tea and elderberry juice
CAS Number104-87-0
Structure
Thumb
Synonyms
SynonymSource
4-Methyl-benzaldehydeHMDB
4-Tolualdehydebiospider
4-Toluylaldehydebiospider
Benzaldehyde, 4-methyl-biospider
P-formyltoluenebiospider
P-methylbenzaldehydebiospider
p-Tolualdehydedb_source
p-Toluic aldehydedb_source
P-toluylaldehydebiospider
P-tolylaldehydebiospider
Para-methylbenzaldehydebiospider
Para-tolualdehydebiospider
Para-toluyl aldehydebiospider
Paratolualdehydebiospider
PTALbiospider
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
Chemical FormulaC8H8O
IUPAC name4-methylbenzaldehyde
InChI IdentifierInChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3
InChI KeyInChIKey=FXLOVSHXALFLKQ-UHFFFAOYSA-N
Isomeric SMILESCC1=CC=C(C=O)C=C1
Average Molecular Weight120
Monoisotopic Molecular Weight120
Classification
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 79.97%; H 6.71%; O 13.32%DFC
Melting Point-6 oC
Boiling PointBp10 106°DFC
Experimental Water Solubility2.27 mg/mL at 25 oCYALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd16.74 1.02DFC
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-01bc-9600000000-ce2e5bcb9aa7941f7f8bView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-01bc-8900000000-cc469f3657d6fab4bdefView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-01bc-9700000000-ff0e14ae428ad7d54394View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00r6-9500000000-8499fc6c52a970ddef6fView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dl-7900000000-acfd82b6910ab19dc8d7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-9362f48133f31ddd74ffView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-1900000000-d5b9f692b57ef151c9c8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fb9-9100000000-481e99622a759871cc28View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-75cec0be2fe89d6590b0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-75cec0be2fe89d6590b0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9700000000-be1fac9e49413c7699b3View in MoNA
MSMass Spectrum (Electron Ionization)splash10-01bc-9700000000-1039b386245d6043345aView in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID13865424
ChEMBL IDCHEMBL190927
KEGG Compound IDC06758
Pubchem Compound ID7725
Pubchem Substance IDNot Available
ChEBI ID28617
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29638
CRC / DFC (Dictionary of Food Compounds) IDBHW21-S:BHW21-S
EAFUS IDNot Available
Dr. Duke ID4-METHYL-BENZALDEHYDE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1003421
SuperScent IDNot Available
Wikipedia ID4-Methylbenzaldehyde
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
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.
deep
  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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).