1.0 2010-04-08 22:10:24 UTC 2018-05-28 23:39:49 UTC FDB012869 Heptyl butanoate It is used in food flavouring. Butanoic acid, heptyl ester Butyric acid, heptyl ester FEMA 2549 Heptyl butanoate Heptyl butyrate N-heptyl butanoate N-heptyl n-butyrate C11H22O2 186.2912 186.161979948 heptyl butanoate butanoic acid, heptyl ester 5870-93-9 CCCCCCCOC(=O)CCC InChI=1S/C11H22O2/c1-3-5-6-7-8-10-13-11(12)9-4-2/h3-10H2,1-2H3 JPQHLIYIQARLQM-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 Wax monoesters Liquid logp 4.32 ALOGPS logs -3.75 ALOGPS solubility 3.28e-02 g/l ALOGPS melting_point -57.5 oC logp 3.73 ChemAxon pka_strongest_basic -7 ChemAxon iupac heptyl butanoate ChemAxon average_mass 186.2912 ChemAxon mono_mass 186.161979948 ChemAxon smiles CCCCCCCOC(=O)CCC ChemAxon formula C11H22O2 ChemAxon inchi InChI=1S/C11H22O2/c1-3-5-6-7-8-10-13-11(12)9-4-2/h3-10H2,1-2H3 ChemAxon inchikey JPQHLIYIQARLQM-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 54.32 ChemAxon polarizability 23.61 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 13676 Specdb::CMs 28365 Specdb::CMs 101640 Specdb::CMs 165800 Specdb::MsIr 6626 Specdb::MsIr 6627 Specdb::MsMs 45249 Specdb::MsMs 45250 Specdb::MsMs 45251 Specdb::MsMs 164781 Specdb::MsMs 164782 Specdb::MsMs 164783 Specdb::MsMs 2277635 Specdb::MsMs 2277636 Specdb::MsMs 2277637 Specdb::MsMs 3088591 Specdb::MsMs 3088592 Specdb::MsMs 3088593 HMDB34460 #<Reference:0x000055ce30345900> chamomile clean floral fruity green sweet tea tropical