1.0 2010-04-08 22:05:57 UTC 2019-11-26 02:59:36 UTC FDB003808 Methylisocaproate Methyl 4-methylpentanoate is a member of the class of compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. Thus, methyl 4-methylpentanoate is considered to be a fatty ester lipid molecule. Methyl 4-methylpentanoate is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Methyl 4-methylpentanoate can be found in fruits, which makes methyl 4-methylpentanoate a potential biomarker for the consumption of this food product. C7H14O2 130.1849 130.099379692 methyl 4-methylpentanoate methyl 4-methylpentanoate 2412-80-8 COC(=O)CCC(C)C InChI=1S/C7H14O2/c1-6(2)4-5-7(8)9-3/h6H,4-5H2,1-3H3 KBCOVKHULBZKNY-UHFFFAOYSA-N belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. Fatty acid methyl 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 Aliphatic acyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Fatty acid methyl ester Hydrocarbon derivative Methyl ester Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound logp 2.27 ALOGPS logs -1.72 ALOGPS solubility 2.49e+00 g/l ALOGPS logp 1.8 ChemAxon pka_strongest_basic -7 ChemAxon iupac methyl 4-methylpentanoate ChemAxon average_mass 130.1849 ChemAxon mono_mass 130.099379692 ChemAxon smiles COC(=O)CCC(C)C ChemAxon formula C7H14O2 ChemAxon inchi InChI=1S/C7H14O2/c1-6(2)4-5-7(8)9-3/h6H,4-5H2,1-3H3 ChemAxon inchikey KBCOVKHULBZKNY-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 35.79 ChemAxon polarizability 15.18 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 7240 Specdb::MsIr 7241 Specdb::CMs 20811 Specdb::CMs 133755 Specdb::CMs 141489 Specdb::NmrOneD 134518 Specdb::NmrOneD 134519 Specdb::NmrOneD 134520 Specdb::NmrOneD 134521 Specdb::NmrOneD 134522 Specdb::NmrOneD 134523 Specdb::NmrOneD 134524 Specdb::NmrOneD 134525 Specdb::NmrOneD 134526 Specdb::NmrOneD 134527 Specdb::NmrOneD 134528 Specdb::NmrOneD 134529 Specdb::NmrOneD 134530 Specdb::NmrOneD 134531 Specdb::NmrOneD 134532 Specdb::NmrOneD 134533 Specdb::NmrOneD 134534 Specdb::NmrOneD 134535 Specdb::NmrOneD 134536 Specdb::NmrOneD 134537 Specdb::MsMs 71628 Specdb::MsMs 71629 Specdb::MsMs 71630 Specdb::MsMs 130332 Specdb::MsMs 130333 Specdb::MsMs 130334 Specdb::MsMs 2734493 Specdb::MsMs 2734494 Specdb::MsMs 2734495 Specdb::MsMs 2973975 Specdb::MsMs 2973976 Specdb::MsMs 2973977 Pineapple Type 1 specific Ananas comosus 4615 0.14 0.14 0.14 mg/100 g