1.0 2010-04-08 22:13:40 UTC 2015-07-21 06:27:19 UTC FDB018356 Isoamyl p-anisate Food flavouring agent 3-Methylbutyl 4-methoxybenzoate 4-Methoxybenzoic acid, 3-methylbutyl ester Isoamyl p-anisate Isopentyl p-anisate P-anisic acid, isopentyl ester C13H18O3 222.2802 222.125594442 3-methylbutyl 4-methoxybenzoate 3-methylbutyl 4-methoxybenzoate 27739-29-3 COC1=CC=C(C=C1)C(=O)OCCC(C)C InChI=1S/C13H18O3/c1-10(2)8-9-16-13(14)11-4-6-12(15-3)7-5-11/h4-7,10H,8-9H2,1-3H3 FVMBSMBXEVMMGH-UHFFFAOYSA-N belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group. P-methoxybenzoic acids and derivatives Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Aromatic homomonocyclic compounds Alkyl aryl ethers Anisoles Benzoic acid esters Benzoyl derivatives Carboxylic acid esters Hydrocarbon derivatives Methoxybenzenes Monocarboxylic acids and derivatives Organic oxides Phenoxy compounds Alkyl aryl ether Anisole Aromatic homomonocyclic compound Benzoate ester Benzoyl Carboxylic acid derivative Carboxylic acid ester Ether Hydrocarbon derivative Methoxybenzene Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound P-methoxybenzoic acid or derivatives Phenol ether Phenoxy compound logp 3.82 ALOGPS logs -3.93 ALOGPS solubility 2.62e-02 g/l ALOGPS logp 3.43 ChemAxon pka_strongest_basic -4.8 ChemAxon iupac 3-methylbutyl 4-methoxybenzoate ChemAxon average_mass 222.2802 ChemAxon mono_mass 222.125594442 ChemAxon smiles COC1=CC=C(C=C1)C(=O)OCCC(C)C ChemAxon formula C13H18O3 ChemAxon inchi InChI=1S/C13H18O3/c1-10(2)8-9-16-13(14)11-4-6-12(15-3)7-5-11/h4-7,10H,8-9H2,1-3H3 ChemAxon inchikey FVMBSMBXEVMMGH-UHFFFAOYSA-N ChemAxon polar_surface_area 35.53 ChemAxon refractivity 62.97 ChemAxon polarizability 25.41 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 19895 Specdb::CMs 164230 Specdb::MsMs 108879 Specdb::MsMs 108880 Specdb::MsMs 108881 Specdb::MsMs 176199 Specdb::MsMs 176200 Specdb::MsMs 176201 Specdb::MsMs 2429458 Specdb::MsMs 2429459 Specdb::MsMs 2429460 Specdb::MsMs 2505839 Specdb::MsMs 2505840 Specdb::MsMs 2505841 HMDB38894 #<Reference:0x000055ce319e92b0>