1.0 2010-04-08 22:11:08 UTC 2019-11-26 03:09:38 UTC FDB014192 Pseudoisoeugenol 2-methylbutanoate Constituent of Pimpinella anisum (aniseed). Pseudoisoeugenol 2-methylbutanoate is found in fats and oils, herbs and spices, and anise. Pseudoisoeugenol 2-methylbutanoate C15H20O3 248.3175 248.141244506 4-methoxy-2-[(1E)-prop-1-en-1-yl]phenyl 2-methylbutanoate 4-methoxy-2-[(1E)-prop-1-en-1-yl]phenyl 2-methylbutanoate 58989-20-1 CCC(C)C(=O)OC1=CC=C(OC)C=C1\C=C\C InChI=1S/C15H20O3/c1-5-7-12-10-13(17-4)8-9-14(12)18-15(16)11(3)6-2/h5,7-11H,6H2,1-4H3/b7-5+ YARRWVYKHJNVHX-FNORWQNLSA-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 Carbonyl compounds Carboxylic acid esters Fatty acid esters Hydrocarbon derivatives Methoxybenzenes Monocarboxylic acids and derivatives Organic oxides Phenoxy compounds Styrenes Alkyl aryl ether Anisole Aromatic homomonocyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Ether Fatty acid ester Fatty acyl Hydrocarbon derivative Methoxybenzene Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound Phenol ester Phenol ether Phenoxy compound Styrene logp 4.69 ALOGPS logs -4.33 ALOGPS solubility 1.15e-02 g/l ALOGPS logp 4.23 ChemAxon pka_strongest_basic -4.8 ChemAxon iupac 4-methoxy-2-[(1E)-prop-1-en-1-yl]phenyl 2-methylbutanoate ChemAxon average_mass 248.3175 ChemAxon mono_mass 248.141244506 ChemAxon smiles CCC(C)C(=O)OC1=CC=C(OC)C=C1\C=C\C ChemAxon formula C15H20O3 ChemAxon inchi InChI=1S/C15H20O3/c1-5-7-12-10-13(17-4)8-9-14(12)18-15(16)11(3)6-2/h5,7-11H,6H2,1-4H3/b7-5+ ChemAxon inchikey YARRWVYKHJNVHX-FNORWQNLSA-N ChemAxon polar_surface_area 35.53 ChemAxon refractivity 72.82 ChemAxon polarizability 28.22 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 24406 Specdb::CMs 154073 Specdb::MsMs 92166 Specdb::MsMs 92167 Specdb::MsMs 92168 Specdb::MsMs 155742 Specdb::MsMs 155743 Specdb::MsMs 155744 Specdb::MsMs 2359469 Specdb::MsMs 2359470 Specdb::MsMs 2359471 Specdb::MsMs 2605628 Specdb::MsMs 2605629 Specdb::MsMs 2605630 HMDB35503 #<Reference:0x000055ce31e5b370> Anise Type 1 specific Pimpinella anisum 271192 Fats and oils Unknown generic Herbs and Spices Unknown generic