1.0 2010-04-08 22:04:43 UTC 2025-11-18 22:23:50 UTC FDB000807 3-Methylbenzaldehyde Flavouring ingredient. Component of FEMA 3068; see further under 4-Methylbenzaldehyde <ht>BHW21-S</ht>. 3-Methylbenzaldehyde is found in many foods, some of which are coffee and coffee products, nuts, tea, and garden tomato. m-Tolualdehyde m-Toluic aldehyde C8H8O 120.1485 120.057514878 3-methylbenzaldehyde 3-methylbenzaldehyde 620-23-5 CC1=CC(C=O)=CC=C1 InChI=1S/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3 OVWYEQOVUDKZNU-UHFFFAOYSA-N 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-). Benzoyl derivatives Organic compounds Benzenoids Benzene and substituted derivatives Benzoyl derivatives Aromatic homomonocyclic compounds Benzaldehydes Hydrocarbon derivatives Organic oxides Toluenes Aldehyde Aromatic homomonocyclic compound Aryl-aldehyde Benzaldehyde Benzoyl Hydrocarbon derivative Organic oxide Organic oxygen compound Organooxygen compound Toluene a small molecule tolualdehyde logp 1.99 ALOGPS logs -1.90 ALOGPS solubility 1.51e+00 g/l ALOGPS melting_point < 25 oC logp 2.2 ChemAxon pka_strongest_basic -7.1 ChemAxon iupac 3-methylbenzaldehyde ChemAxon average_mass 120.1485 ChemAxon mono_mass 120.057514878 ChemAxon smiles CC1=CC(C=O)=CC=C1 ChemAxon formula C8H8O ChemAxon inchi InChI=1S/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3 ChemAxon inchikey OVWYEQOVUDKZNU-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 37.68 ChemAxon polarizability 13.13 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 22550 Specdb::CMs 26783 Specdb::CMs 29240 Specdb::CMs 100371 Specdb::CMs 100372 Specdb::CMs 165172 Specdb::EiMs 1544 Specdb::MsMs 92469 Specdb::MsMs 92470 Specdb::MsMs 92471 Specdb::MsMs 156099 Specdb::MsMs 156100 Specdb::MsMs 156101 Specdb::MsMs 2777975 Specdb::MsMs 2777976 Specdb::MsMs 2777977 Specdb::MsMs 2901459 Specdb::MsMs 2901460 Specdb::MsMs 2901461 Specdb::MsIr 3517 Specdb::MsIr 3518 Specdb::NmrOneD 3933 Specdb::NmrOneD 4212 Specdb::NmrOneD 15862 Specdb::NmrOneD 15863 Specdb::NmrOneD 15864 Specdb::NmrOneD 15865 Specdb::NmrOneD 15866 Specdb::NmrOneD 15867 Specdb::NmrOneD 15868 Specdb::NmrOneD 15869 Specdb::NmrOneD 15870 Specdb::NmrOneD 15871 Specdb::NmrOneD 15872 Specdb::NmrOneD 15873 Specdb::NmrOneD 15874 Specdb::NmrOneD 15875 Specdb::NmrOneD 15876 Specdb::NmrOneD 15877 Specdb::NmrOneD 15878 Specdb::NmrOneD 15879 Specdb::NmrOneD 15880 Specdb::NmrOneD 15881 HMDB0029637 Alcoholic beverages Unknown generic Arabica coffee Type 1 specific Coffea arabica 13443 Black tea Type 1 Coffee and coffee products Unknown generic Garden tomato Type 1 specific Solanum lycopersicum 4081 Green tea Type 1 Herbal tea Type 1 Nuts Unknown generic Red tea Type 1 Robusta coffee Type 1 specific Coffea canephora 49390 Sweet cherry Type 1 specific Prunus avium 42229 Tea Type 1 specific Camellia sinensis 4442 benzaldehyde cherry fruity phenolic sweet