1.0 2010-04-08 22:06:20 UTC 2025-11-18 22:57:06 UTC FDB004667 Isohexyl isocaproate Isohexyl isocaproate is a member of the class of compounds known as fatty acid esters. Fatty acid esters are carboxylic ester derivatives of a fatty acid. Isohexyl isocaproate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Isohexyl isocaproate can be found in a number of food items such as pepper (c. frutescens), orange bell pepper, pepper (c. annuum), and yellow bell pepper, which makes isohexyl isocaproate a potential biomarker for the consumption of these food products. C12H24O2 200.322 200.177630013 4-methylpentyl 4-methylpentanoate 4-methylpentyl 4-methylpentanoate CC(C)CCCOC(=O)CCC(C)C InChI=1S/C12H24O2/c1-10(2)6-5-9-14-12(13)8-7-11(3)4/h10-11H,5-9H2,1-4H3 BQOKYGYERMXUDU-UHFFFAOYSA-N belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Fatty acid esters Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Aliphatic acyclic compounds Carbonyl compounds Carboxylic acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Aliphatic acyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Fatty acid ester Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound logp 4.29 ALOGPS logs -3.93 ALOGPS solubility 2.34e-02 g/l ALOGPS logp 3.85 ChemAxon pka_strongest_basic -7 ChemAxon iupac 4-methylpentyl 4-methylpentanoate ChemAxon average_mass 200.322 ChemAxon mono_mass 200.177630013 ChemAxon smiles CC(C)CCCOC(=O)CCC(C)C ChemAxon formula C12H24O2 ChemAxon inchi InChI=1S/C12H24O2/c1-10(2)6-5-9-14-12(13)8-7-11(3)4/h10-11H,5-9H2,1-4H3 ChemAxon inchikey BQOKYGYERMXUDU-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 58.81 ChemAxon polarizability 25.32 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 68235 Specdb::MsMs 68236 Specdb::MsMs 68237 Specdb::MsMs 126222 Specdb::MsMs 126223 Specdb::MsMs 126224 Specdb::MsMs 3600821 Specdb::MsMs 3600822 Specdb::MsMs 3600823 Specdb::MsMs 3600824 Specdb::MsMs 3600825 Specdb::MsMs 3600826 Green bell pepper Type 1 specific Capsicum annuum 4072 Orange bell pepper Type 1 specific Capsicum annuum 4072 Pepper Type 1 specific Capsicum annuum 4072 Pepper (C. frutescens) Type 1 specific Capsicum annuum var. annuum 40321 Red bell pepper Type 1 specific Capsicum annuum 4072 Yellow bell pepper Type 1 specific Capsicum annuum 4072