1.0 2010-04-08 22:09:11 UTC 2015-07-20 22:33:31 UTC FDB010546 3-Methoxybenzoic acid Flavouring ingredient for foods. Food additive listed in the EAFUS Food Additive Database (Jan. 2001) 3-Anisic acid 3-Methoxy-benzoate 3-Methoxybenzoate Benzoic acid, 3-methoxy- BENZOIC ACID,3-METHOXY FEMA 3944 M-anisic acid m-Anisic acid, 8CI M-methoxybenzoic acid M-methylsalicylic acid C8H8O3 152.1473 152.047344122 3-methoxybenzoic acid M-methoxybenzoic acid 586-38-9 COC1=CC=CC(=C1)C(O)=O InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10) XHQZJYCNDZAGLW-UHFFFAOYSA-N belongs to the class of organic compounds known as m-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 3 of the benzene ring is replaced by a methoxy group. M-methoxybenzoic acids and derivatives Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Aromatic homomonocyclic compounds Alkyl aryl ethers Anisoles Benzoic acids Benzoyl derivatives Carboxylic acids Hydrocarbon derivatives Methoxybenzenes Monocarboxylic acids and derivatives Organic oxides Phenoxy compounds Alkyl aryl ether Anisole Aromatic homomonocyclic compound Benzoic acid Benzoyl Carboxylic acid Carboxylic acid derivative Ether Hydrocarbon derivative M-methoxybenzoic acid or derivatives Methoxybenzene Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Phenol ether Phenoxy compound logp 1.61 ALOGPS logs -1.79 ALOGPS solubility 2.48e+00 g/l ALOGPS melting_point Mp 110.5° logp 1.47 ChemAxon pka_strongest_acidic 3.84 ChemAxon pka_strongest_basic -4.8 ChemAxon iupac 3-methoxybenzoic acid ChemAxon average_mass 152.1473 ChemAxon mono_mass 152.047344122 ChemAxon smiles COC1=CC=CC(=C1)C(O)=O ChemAxon formula C8H8O3 ChemAxon inchi InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10) ChemAxon inchikey XHQZJYCNDZAGLW-UHFFFAOYSA-N ChemAxon polar_surface_area 46.53 ChemAxon refractivity 39.78 ChemAxon polarizability 14.94 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 5613 Specdb::MsIr 5614 Specdb::MsIr 5615 Specdb::CMs 13751 Specdb::CMs 29669 Specdb::CMs 42879 Specdb::CMs 101198 Specdb::CMs 147215 Specdb::NmrOneD 114178 Specdb::NmrOneD 114179 Specdb::NmrOneD 114180 Specdb::NmrOneD 114181 Specdb::NmrOneD 114182 Specdb::NmrOneD 114183 Specdb::NmrOneD 114184 Specdb::NmrOneD 114185 Specdb::NmrOneD 114186 Specdb::NmrOneD 114187 Specdb::NmrOneD 114188 Specdb::NmrOneD 114189 Specdb::NmrOneD 114190 Specdb::NmrOneD 114191 Specdb::NmrOneD 114192 Specdb::NmrOneD 114193 Specdb::NmrOneD 114194 Specdb::NmrOneD 114195 Specdb::NmrOneD 114196 Specdb::NmrOneD 114197 Specdb::MsMs 73776 Specdb::MsMs 73777 Specdb::MsMs 73778 Specdb::MsMs 133017 Specdb::MsMs 133018 Specdb::MsMs 133019 Specdb::MsMs 445104 Specdb::MsMs 445105 Specdb::MsMs 445106 Specdb::MsMs 445107 Specdb::MsMs 445108 Specdb::MsMs 2226884 Specdb::MsMs 2252734 Specdb::MsMs 2253763 Specdb::MsMs 2254810 Specdb::MsMs 2255746 Specdb::MsMs 2258845 Specdb::MsMs 2259709 Specdb::MsMs 2763091 Specdb::MsMs 2763092 Specdb::MsMs 2763093 Specdb::MsMs 2941990 Specdb::MsMs 2941991 Specdb::MsMs 2941992 HMDB32606 30816 #<Reference:0x000055ce334502e8>