1.0 2016-05-19 02:30:33 UTC 2026-08-18 17:59:19 UTC VANILLIN ISOBUTYRATE SmallMolecule VANILLIN ISOBUTYRATE belongs to the phenol esters, a class of benzenoids within the organic compounds. This compound has the formula C12H14O4 and an average molecular weight of 222.24 g/mol. In industrial applications, it is utilized as a fragrance, as well as a flavouring and nutrient. VANILLIN ISOBUTYRATE is found in indoor air, specifically within air, dust, and atmospheric transport. The recorded route of exposure for this compound is inhalation. 4-formyl-2-methoxyphenyl 2-methylpropanoate 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 Organic compounds Benzenoids Phenol esters Phenol esters 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 Aromatic homomonocyclic compounds Detected and Not Quantified logp 2.1 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 #<HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f7221b7e428> 539829 470078