| Common Name |
4-Methylbenzaldehyde
| Description |
4-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 juice4-methylbenzaldehyde belongs to the family of Benzaldehydes. These are organic compounds containing a benzene ring with a formyl substituent.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29638 (4-Methylbenzaldehyde)
| Synonyms |
| Value |
Source |
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 Formlia |
C8H8O
| Average Molecliar Weight |
120.1485
| Monoisotopic Molecliar Weight |
120.057514878
| IUPAC Name |
4-methylbenzaldehyde
| Traditional Name |
P-tolualdehyde
| CAS Registry Number |
104-87-0
| 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 Key |
FXLOVSHXALFLKQ-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This 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 formlia (C6H5CO-).
| Kingdom |
Organic compounds
| Super Class |
Benzenoids
| Class |
Benzene and substituted derivatives
| Sub Class |
Benzoyl derivatives
| Direct Parent |
Benzoyl derivatives
| Alternative Parents |
Benzaldehydes
Toluenes
Aryl-aldehydes
Hydrocarbon derivatives
| Substituents |
Benzoyl
Benzaldehyde
Aryl-aldehyde
Toluene
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aromatic homomonocyclic compound
| Molecliar Framework |
Aromatic homomonocyclic compounds
| External Descriptors |
tolualdehyde (CHEBI:28617 )
an aryl aldehyde (CPD-8773 )
| Ontology |
| Status |
Detected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Flavoring Agent
| Cellliar locations |
Cytoplasm
Extracellliar
| Physical Properties |
| State |
Liquid
| Experimental Properties |
| Property |
Value |
Reference |
Melting Point-6 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility2.27 mg/mL at 25 °CNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility1.47 mg/mLALOGPS
logP2.01ALOGPS
logP2.2ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity37.68 m3·mol-1ChemAxon
Polarizability13.17 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted GC-MS |
Predicted GC-MS Spectrum – GC-MSNot Available
| GC-MS |
GC-MS Spectrum – EI-Bsplash10-01bc-9600000000-ce2e5bcb9aa7941f7f8bView in MoNA
| GC-MS |
GC-MS Spectrum – EI-Bsplash10-01bc-8900000000-cc469f3657d6fab4bdefView in MoNA
| GC-MS |
GC-MS Spectrum – EI-Bsplash10-01bc-9700000000-ff0e14ae428ad7d54394View in MoNA
| GC-MS |
GC-MS Spectrum – EI-Bsplash10-00r6-9500000000-8499fc6c52a970ddef6fView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| MS |
Mass Spectrum (Electron Ionization)splash10-01bc-9700000000-1039b386245d6043345aView in MoNA
| 1D NMR |
1H NMR SpectrumNot Available
| 1D NMR |
13C NMR SpectrumNot Available
| 1D NMR |
1H NMR SpectrumNot Available
| 1D NMR |
13C NMR SpectrumNot Available
| Biological Properties |
| Cellliar Locations |
Cytoplasm
Extracellliar
| Biofluid Locations |
Feces
Saliva
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
FecesDetected but not Quantified Adlit (>18 years old)Both
Normal
17314143
details
SalivaDetected but not Quantified Adlit (>18 years old)Both
Normal
Zerihun T. Dame, …
details
|
| Abnormal Concentrations |
|
FecesDetected but not Quantified Adlit (>18 years old)Both
Campylobacter jejuni infection
17314143
details
FecesDetected but not Quantified Adlit (>18 years old)Both
Ulcerative Colitis
17314143
details
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000808
| KNApSAcK ID |
Not Available
| Chemspider ID |
13865424
| KEGG Compound ID |
C06758
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
4-Methylbenzaldehyde
| NuGOwiki Link |
HMDB29638
| Metagene Link |
HMDB29638
| METLIN ID |
Not Available
| PubChem Compound |
7725
| PDB ID |
Not Available
| ChEBI ID |
28617
Product: ML241 (hydrochloride)
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 18787641