1.0 2010-04-08 22:04:43 UTC 2019-11-26 02:55:26 UTC FDB000806 2-Methylbenzaldehyde Component of FEMA 3068. Flavouring ingredient (see further under 4-Methylbenzaldehyde <ht>BHW21-S</ht>). 2-Methylbenzaldehyde is found in many foods, some of which are alcoholic beverages, soft-necked garlic, animal foods, and caraway. 2-Formyltoluene 2-Methyl-benzaldehyde 2-Tolualdehyde Benzaldehyde, 2-methyl- O-methylbenazldehyde O-methylbenzaldehyde o-Tolualdehyde o-Tolualdehyde (8CI) o-Toluic aldehyde O-toluylaldehyde O-tolylaldehyde Toluic aldehyde C8H8O 120.1485 120.057514878 2-methylbenzaldehyde 2-methylbenzaldehyde 529-20-4 CC1=CC=CC=C1C=O InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3 BTFQKIATRPGRBS-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 tolualdehyde logp 1.91 ALOGPS logs -1.90 ALOGPS solubility 1.52e+00 g/l ALOGPS melting_point < 25 oC logp 2.2 ChemAxon pka_strongest_basic -7.1 ChemAxon iupac 2-methylbenzaldehyde ChemAxon average_mass 120.1485 ChemAxon mono_mass 120.057514878 ChemAxon smiles CC1=CC=CC=C1C=O ChemAxon formula C8H8O ChemAxon inchi InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3 ChemAxon inchikey BTFQKIATRPGRBS-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 37.68 ChemAxon polarizability 13.02 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 3515 Specdb::MsIr 3516 Specdb::CMs 22606 Specdb::CMs 26782 Specdb::CMs 29239 Specdb::CMs 100369 Specdb::CMs 100370 Specdb::CMs 130765 Specdb::CMs 138499 Specdb::MsMs 66702 Specdb::MsMs 66703 Specdb::MsMs 66704 Specdb::MsMs 124326 Specdb::MsMs 124327 Specdb::MsMs 124328 Specdb::MsMs 2310611 Specdb::MsMs 2310612 Specdb::MsMs 2310613 Specdb::MsMs 2651276 Specdb::MsMs 2651277 Specdb::MsMs 2651278 Specdb::NmrOneD 158870 Specdb::NmrOneD 158871 Specdb::NmrOneD 158872 Specdb::NmrOneD 158873 Specdb::NmrOneD 158874 Specdb::NmrOneD 158875 Specdb::NmrOneD 158876 Specdb::NmrOneD 158877 Specdb::NmrOneD 158878 Specdb::NmrOneD 158879 Specdb::NmrOneD 158880 Specdb::NmrOneD 158881 Specdb::NmrOneD 158882 Specdb::NmrOneD 158883 Specdb::NmrOneD 158884 Specdb::NmrOneD 158885 Specdb::NmrOneD 158886 Specdb::NmrOneD 158887 Specdb::NmrOneD 158888 Specdb::NmrOneD 158889 HMDB29636 27434 #<Reference:0x000055ce31ef0060> Alcoholic beverages Unknown generic Arabica coffee Type 1 specific Coffea arabica 13443 Black tea Type 1 Caraway Type 1 specific Carum carvi 48032 Chinese cinnamon Type 1 specific Cinnamomum aromaticum 119260 Coffee and coffee products Unknown generic Fruits Unknown generic Green tea Type 1 Herbal tea Type 1 Nuts Unknown generic Red tea Type 1 Robusta coffee Type 1 specific Coffea canephora 49390 Soft-necked garlic Type 1 specific Allium sativum L. var. sativum 4682 0.01 0.01 0.01 mg/100 g Sweet cherry Type 1 specific Prunus avium 42229 Tea Type 1 specific Camellia sinensis 4442 cherry