| Common Name |
3-Methylbenzaldehyde
| Description |
Tolualdehyde glyceryl acetal (mixed o-, m-, p-) is used as a food additive [EAFUS] (“EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]”).3-Methylbenzaldehyde belongs to the family of Benzaldehydes. These are organic compounds containing a benzene ring with a formyl substituent.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29637 (3-Methylbenzaldehyde)
| Synonyms |
| Value |
Source |
3-TolylaldehydeChEBI
m-MethylbenzaldehydeChEBI
m-ToluylaldehydeChEBI
m-Tolyl aldehydeChEBI
m-TolualdehydeHMDB
m-Toluic aldehydeHMDB
| Chemical Formlia |
C8H8O
| Average Molecliar Weight |
120.1485
| Monoisotopic Molecliar Weight |
120.057514878
| IUPAC Name |
3-methylbenzaldehyde
| Traditional Name |
3-methylbenzaldehyde
| CAS Registry Number |
620-23-5
| SMILES |
CC1=CC(C=O)=CC=C1
| InChI Identifier |
InChI=1S/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3
| InChI Key |
OVWYEQOVUDKZNU-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:28476 )
a small moleclie (CPD-8774 )
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Cytoplasm
Extracellliar
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting Point< 25 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility1.51 mg/mLALOGPS
logP1.99ALOGPS
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
Polarizability13.13 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| 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-9700000000-3c6246cd47a8d721b7c1View in MoNA
| 1D NMR |
1H NMR SpectrumNot Available
| 1D NMR |
13C NMR SpectrumNot Available
| Biological Properties |
| Cellliar Locations |
Cytoplasm
Extracellliar
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| 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 |
FDB010396
| KNApSAcK ID |
Not Available
| Chemspider ID |
21168826
| KEGG Compound ID |
C07209
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29637
| Metagene Link |
HMDB29637
| METLIN ID |
Not Available
| PubChem Compound |
12105
| PDB ID |
Not Available
| ChEBI ID |
28476
Product: c-Met inhibitor 2
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). EAFUS: Everything Added to Food in the United States.. .
|
PMID: 18247130