1.0 2010-04-08 22:04:43 UTC 2019-11-26 02:55:26 UTC FDB000808 4-Methylbenzaldehyde Component 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. 4-Methylbenzaldehyde is found in many foods, some of which are tea, caraway, nuts, and garden tomato. 4-Methyl-benzaldehyde 4-Tolualdehyde 4-Toluylaldehyde Benzaldehyde, 4-methyl- P-formyltoluene P-methylbenzaldehyde p-Tolualdehyde p-Toluic aldehyde P-toluylaldehyde P-tolylaldehyde Para-methylbenzaldehyde Para-tolualdehyde Para-toluyl aldehyde Paratolualdehyde PTAL C8H8O 120.1485 120.057514878 4-methylbenzaldehyde P-tolualdehyde 104-87-0 CC1=CC=C(C=O)C=C1 InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3 FXLOVSHXALFLKQ-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 an aryl aldehyde tolualdehyde Liquid logp 2.01 ALOGPS logs -1.91 ALOGPS solubility 1.47e+00 g/l ALOGPS melting_point -6 oC logp 2.2 ChemAxon pka_strongest_basic -7.1 ChemAxon iupac 4-methylbenzaldehyde ChemAxon average_mass 120.1485 ChemAxon mono_mass 120.057514878 ChemAxon smiles CC1=CC=C(C=O)C=C1 ChemAxon formula C8H8O ChemAxon inchi InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3 ChemAxon inchikey FXLOVSHXALFLKQ-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 37.68 ChemAxon polarizability 13.17 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::EiMs 1821 Specdb::MsIr 3519 Specdb::MsIr 3520 Specdb::CMs 2407 Specdb::CMs 26784 Specdb::CMs 27813 Specdb::CMs 29241 Specdb::CMs 29295 Specdb::CMs 100373 Specdb::CMs 100374 Specdb::CMs 100375 Specdb::CMs 100376 Specdb::CMs 156064 Specdb::MsMs 104556 Specdb::MsMs 104557 Specdb::MsMs 104558 Specdb::MsMs 170862 Specdb::MsMs 170863 Specdb::MsMs 170864 Specdb::MsMs 2681823 Specdb::MsMs 2681824 Specdb::MsMs 2681825 Specdb::MsMs 3026814 Specdb::MsMs 3026815 Specdb::MsMs 3026816 Specdb::NmrOneD 3771 Specdb::NmrOneD 4029 Specdb::NmrOneD 5121 Specdb::NmrOneD 5122 Specdb::NmrOneD 15882 Specdb::NmrOneD 15883 Specdb::NmrOneD 15884 Specdb::NmrOneD 15885 Specdb::NmrOneD 15886 Specdb::NmrOneD 15887 Specdb::NmrOneD 15888 Specdb::NmrOneD 15889 Specdb::NmrOneD 15890 Specdb::NmrOneD 15891 Specdb::NmrOneD 15892 Specdb::NmrOneD 15893 Specdb::NmrOneD 15894 Specdb::NmrOneD 15895 Specdb::NmrOneD 15896 Specdb::NmrOneD 15897 Specdb::NmrOneD 15898 Specdb::NmrOneD 15899 Specdb::NmrOneD 15900 Specdb::NmrOneD 15901 HMDB29638 28617 #<Reference:0x000055ce2f695b38> Alcoholic beverages Unknown generic Arabica coffee Type 1 specific Coffea arabica 13443 Black tea Type 1 Caraway Type 1 specific Carum carvi 48032 Coffee and coffee products Unknown generic Fruits 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 cherry deep fruity phenolic