1.0 2010-04-08 22:09:47 UTC 2019-11-26 03:05:19 UTC FDB011706 3-Methylbutyl hexanoate 3-Methylbutyl hexanoate is used in fruit flavours and in fragrances. It is found in fruits, cheeses and alcoholic beverages. 3-Methylbutyl hexanoate Caproic acid isopentyl ester FEMA 2075 Hexanoic acid, 3-methylbutyl ester Hexanoic acid, isopentyl ester Iso-amyl n-hexanoate Isoamyl caproate Isoamyl hexanoate Isopentyl alcohol, hexanoate Isopentyl caproate Isopentyl hexanoate Isopentyl-n-hexanoate C11H22O2 186.2912 186.161979948 3-methylbutyl hexanoate 3-methylbutyl hexanoate 2198-61-0 CCCCCC(=O)OCCC(C)C InChI=1S/C11H22O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h10H,4-9H2,1-3H3 XVSZRAWFCDHCBP-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 fatty acid ester logp 4.11 ALOGPS logs -3.50 ALOGPS solubility 5.83e-02 g/l ALOGPS logp 3.57 ChemAxon pka_strongest_basic -7 ChemAxon iupac 3-methylbutyl hexanoate ChemAxon average_mass 186.2912 ChemAxon mono_mass 186.161979948 ChemAxon smiles CCCCCC(=O)OCCC(C)C ChemAxon formula C11H22O2 ChemAxon inchi InChI=1S/C11H22O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h10H,4-9H2,1-3H3 ChemAxon inchikey XVSZRAWFCDHCBP-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 54.26 ChemAxon polarizability 23.27 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 4464 Specdb::NmrOneD 4589 Specdb::CMs 3169 Specdb::CMs 27887 Specdb::CMs 28566 Specdb::CMs 101353 Specdb::CMs 101354 Specdb::CMs 161538 Specdb::MsMs 54108 Specdb::MsMs 54109 Specdb::MsMs 54110 Specdb::MsMs 162534 Specdb::MsMs 162535 Specdb::MsMs 162536 Specdb::MsMs 2289714 Specdb::MsMs 2289715 Specdb::MsMs 2289716 Specdb::MsMs 2649006 Specdb::MsMs 2649007 Specdb::MsMs 2649008 Specdb::MsIr 6180 Specdb::MsIr 6181 HMDB33618 #<Reference:0x000055ce31c6dfb8> Alcoholic beverages Unknown generic Citrus Unknown generic Fruits Unknown generic Milk and milk products Unknown generic Pomes Unknown generic Red wine Type 2 8.65865 17.3 0.0173 mg/100 g apple banana fruity green pineapple