1.0 2010-04-08 22:11:38 UTC 2015-07-20 23:14:38 UTC FDB015077 Octyl 2-methylbutyrate Flavouring ingredient Butanoic acid, 2-methyl-, octyl ester Butyric acid, 2-methyl-, octyl ester FEMA 3604 n-Octyl 2-methyl butyrate n-octyl 2-methylbutanoate Octyl 2-methyl butyrate Octyl 2-methylbutanoate Octyl 2-methylbutyrate C13H26O2 214.3443 214.193280076 octyl 2-methylbutanoate octyl 2-methylbutanoate 29811-50-5 CCCCCCCCOC(=O)C(C)CC InChI=1S/C13H26O2/c1-4-6-7-8-9-10-11-15-13(14)12(3)5-2/h12H,4-11H2,1-3H3 BCOJVEMHTBSAOE-UHFFFAOYSA-N belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Fatty alcohol esters Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty alcohol esters Aliphatic acyclic compounds Carbonyl compounds Carboxylic acid esters Fatty acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Aliphatic acyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Fatty acid ester Fatty alcohol ester Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Wax monoesters logp 5.18 ALOGPS logs -4.72 ALOGPS solubility 4.10e-03 g/l ALOGPS logp 4.71 ChemAxon pka_strongest_basic -7.1 ChemAxon iupac octyl 2-methylbutanoate ChemAxon average_mass 214.3443 ChemAxon mono_mass 214.193280076 ChemAxon smiles CCCCCCCCOC(=O)C(C)CC ChemAxon formula C13H26O2 ChemAxon inchi InChI=1S/C13H26O2/c1-4-6-7-8-9-10-11-15-13(14)12(3)5-2/h12H,4-11H2,1-3H3 ChemAxon inchikey BCOJVEMHTBSAOE-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 63.49 ChemAxon polarizability 27.64 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 16565 Specdb::CMs 28634 Specdb::CMs 101803 Specdb::CMs 164787 Specdb::MsMs 61626 Specdb::MsMs 61627 Specdb::MsMs 61628 Specdb::MsMs 118191 Specdb::MsMs 118192 Specdb::MsMs 118193 Specdb::MsMs 3050213 Specdb::MsMs 3050214 Specdb::MsMs 3050215 Specdb::MsMs 3119824 Specdb::MsMs 3119825 Specdb::MsMs 3119826 HMDB36219 #<Reference:0x000055ce328c3ab0> fruity green musty waxy