1.0 2010-04-08 22:05:45 UTC 2015-07-20 21:53:36 UTC FDB003317 Methyl octynecarboxylate Flavouring ingredient 1-Octynecarboxylate, methyl ester 1-Octynecarboxylic acid, methyl ester 2-Nonynoate methyl ester 2-Nonynoic acid methyl ester 2-Nonynoic acid, methyl ester FEMA 2726 Methyl 2-nonynoate Methyl 2-nonynoic acid Methyl non-2-ynoate Methyl non-2-ynoic acid Methyl octin carbonate Methyl octine carbonate Methyl octyne carbonate Methyl octyne carbonic acid Methyl octynecarboxylate Methyloctyne carbonate Methyloctyne carboxylate Methyloctyne carboxylic acid Octynecarboxylic acid, methyl ester C10H16O2 168.2328 168.115029756 methyl non-2-ynoate methyl 2-nonynoate 111-80-8 CCCCCCC#CC(=O)OC InChI=1S/C10H16O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-7H2,1-2H3 NTLJTUMJJWVCTL-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 Hydrocarbon derivatives Methyl esters Monocarboxylic acids and derivatives Organic oxides Ynoate esters Aliphatic acyclic compound Alpha,beta-unsaturated carboxylic ester Carbonyl group Carboxylic acid derivative Carboxylic acid ester Fatty acid ester Hydrocarbon derivative Methyl ester Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Ynoate ester ynoate ester Liquid logp 3.56 ALOGPS logs -3.68 ALOGPS solubility 3.49e-02 g/l ALOGPS logp 3.62 ChemAxon pka_strongest_basic -7.4 ChemAxon iupac methyl non-2-ynoate ChemAxon average_mass 168.2328 ChemAxon mono_mass 168.115029756 ChemAxon smiles CCCCCCC#CC(=O)OC ChemAxon formula C10H16O2 ChemAxon inchi InChI=1S/C10H16O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-7H2,1-2H3 ChemAxon inchikey NTLJTUMJJWVCTL-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 49.06 ChemAxon polarizability 20.46 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 19918 Specdb::CMs 134848 Specdb::CMs 142582 Specdb::MsIr 4297 Specdb::MsIr 4298 Specdb::MsMs 91431 Specdb::MsMs 91432 Specdb::MsMs 91433 Specdb::MsMs 154812 Specdb::MsMs 154813 Specdb::MsMs 154814 Specdb::MsMs 2733186 Specdb::MsMs 2733187 Specdb::MsMs 2733188 Specdb::MsMs 2972730 Specdb::MsMs 2972731 Specdb::MsMs 2972732 HMDB31273 51749 #<Reference:0x000055ce3357b640> cucumber floral green leaf melon violet