1.0 2010-04-08 22:12:39 UTC 2015-07-20 23:32:45 UTC FDB016808 Vanillin isobutyrate Flavouring ingredient FEMA 3754 Isobutavan Vanillin isobutyrate C12H14O4 222.2372 222.089208936 4-formyl-2-methoxyphenyl 2-methylpropanoate 4-formyl-2-methoxyphenyl 2-methylpropanoate 20665-85-4 COC1=C(OC(=O)C(C)C)C=CC(C=O)=C1 InChI=1S/C12H14O4/c1-8(2)12(14)16-10-5-4-9(7-13)6-11(10)15-3/h4-8H,1-3H3 BGKAKRUFBSTALK-UHFFFAOYSA-N belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. Phenol esters Organic compounds Benzenoids Phenol esters Aromatic homomonocyclic compounds Alkyl aryl ethers Anisoles Benzaldehydes Benzoyl derivatives Carboxylic acid esters Hydrocarbon derivatives Methoxybenzenes Monocarboxylic acids and derivatives Organic oxides Phenoxy compounds Aldehyde Alkyl aryl ether Anisole Aromatic homomonocyclic compound Aryl-aldehyde Benzaldehyde Benzoyl Carbonyl group Carboxylic acid derivative Carboxylic acid ester Ether Hydrocarbon derivative Methoxybenzene Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound Phenol ester Phenol ether Phenoxy compound logp 2.25 ALOGPS logs -2.72 ALOGPS solubility 4.23e-01 g/l ALOGPS logp 2.38 ChemAxon pka_strongest_basic -4.9 ChemAxon iupac 4-formyl-2-methoxyphenyl 2-methylpropanoate ChemAxon average_mass 222.2372 ChemAxon mono_mass 222.089208936 ChemAxon smiles COC1=C(OC(=O)C(C)C)C=CC(C=O)=C1 ChemAxon formula C12H14O4 ChemAxon inchi InChI=1S/C12H14O4/c1-8(2)12(14)16-10-5-4-9(7-13)6-11(10)15-3/h4-8H,1-3H3 ChemAxon inchikey BGKAKRUFBSTALK-UHFFFAOYSA-N ChemAxon polar_surface_area 52.6 ChemAxon refractivity 59.44 ChemAxon polarizability 23.14 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 13406 Specdb::CMs 135586 Specdb::CMs 143320 Specdb::MsMs 60387 Specdb::MsMs 60388 Specdb::MsMs 60389 Specdb::MsMs 116700 Specdb::MsMs 116701 Specdb::MsMs 116702 Specdb::MsMs 2226749 Specdb::MsMs 2227997 Specdb::MsMs 2229063 Specdb::MsMs 2230367 Specdb::MsMs 2231392 Specdb::MsMs 2232832 Specdb::MsMs 2233806 Specdb::MsMs 2235117 Specdb::MsMs 2251134 Specdb::MsMs 2251284 Specdb::MsMs 2252603 Specdb::MsMs 2253860 Specdb::MsMs 2710616 Specdb::MsMs 2710617 Specdb::MsMs 2710618 Specdb::MsMs 2995121 Specdb::MsMs 2995122 Specdb::MsMs 2995123 HMDB37681 #<Reference:0x000055ce31f4a358> caramel chocolate creamy fruity sweet vanilla