| Common Name |
2-Methylbenzaldehyde
| Description |
2-Methylbenzaldehyde is found in alcoholic beverages. 2-Methylbenzaldehyde is a component of FEMA 3068. 2-Methylbenzaldehyde is a flavouring ingredient (see further under 4-Methylbenzaldehyde BHW21-S) 2-methylbenzaldehyde belongs to the family of Benzaldehydes. These are organic compounds containing a benzene ring with a formyl substituent.
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB29636 (2-Methylbenzaldehyde)
| Synonyms |
| Value |
Source |
2-FormyltolueneChEBI
2-TolualdehydeChEBI
O-MethylbenazldehydeChEBI
O-Toluic aldehydeChEBI
O-ToluylaldehydeChEBI
O-TolylaldehydeChEBI
2-Methyl-benzaldehydeHMDB
O-MethylbenzaldehydeHMDB
O-TolualdehydeHMDB
O-Tolualdehyde (8ci)HMDB
Toluic aldehydeHMDB
| Chemical Formlia |
C8H8O
| Average Molecliar Weight |
120.1485
| Monoisotopic Molecliar Weight |
120.057514878
| IUPAC Name |
2-methylbenzaldehyde
| Traditional Name |
2-methylbenzaldehyde
| CAS Registry Number |
529-20-4
| SMILES |
CC1=CC=CC=C1C=O
| InChI Identifier |
InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3
| InChI Key |
BTFQKIATRPGRBS-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formlia (C6H5CO-).
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Benzenoids
| Sub Class |
Benzene and substituted derivatives
| Direct Parent |
Benzoyl derivatives
| Alternative Parents |
Benzaldehydes
Toluenes
Organic oxides
Hydrocarbon derivatives
| Substituents |
Benzoyl
Benzaldehyde
Aryl-aldehyde
Toluene
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aldehyde
Aromatic homomonocyclic compound
| Molecliar Framework |
Aromatic homomonocyclic compounds
| External Descriptors |
tolualdehyde (CHEBI:27434 )
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Flavoring Agent
| 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
LogP2.26Not Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility1.52 mg/mLALOGPS
logP1.91ALOGPS
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
Polarizability13.02 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
| 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 |
FDB000806
| KNApSAcK ID |
Not Available
| Chemspider ID |
21106524
| KEGG Compound ID |
C07214
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29636
| Metagene Link |
HMDB29636
| METLIN ID |
Not Available
| PubChem Compound |
10722
| PDB ID |
Not Available
| ChEBI ID |
27434
Product: TAK-220
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: 18586086