1.0 2010-04-08 22:04:55 UTC 2019-11-26 02:56:19 UTC FDB001325 Methyl 3-methylbutanoate Methyl 3-methylbutanoate is a flavouring ingredient, it has a pungent apple-like odour. It is found in fruits of apple, banana, bilberry, wild blueberry, melon, pineapple, strawberry, and some Florida oranges. It is also found in peas, peppermint oil and gruyere de comte cheese. 3-Methyl-2-oxobutanoic acid 3-Methylbutanoic acid methyl ester Butanoic acid, 3-methyl-, methyl ester FEMA 2753 Isovaleric acid, methyl ester Methyl 3-methylbutanoate Methyl 3-methylbutyrate Methyl isopentanoate Methyl isovalerate Methyl isovalerate [UN2400] [Flammable liquid] Methyl isovalerianate C6H12O2 116.1583 116.083729628 methyl 3-methylbutanoate methyl (3-methyl)butanoate 556-24-1 COC(=O)CC(C)C InChI=1S/C6H12O2/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3 OQAGVSWESNCJJT-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 1.62 ALOGPS logs -1.12 ALOGPS solubility 8.75e+00 g/l ALOGPS logp 1.35 ChemAxon pka_strongest_basic -7 ChemAxon iupac methyl 3-methylbutanoate ChemAxon average_mass 116.1583 ChemAxon mono_mass 116.083729628 ChemAxon smiles COC(=O)CC(C)C ChemAxon formula C6H12O2 ChemAxon inchi InChI=1S/C6H12O2/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3 ChemAxon inchikey OQAGVSWESNCJJT-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 31.19 ChemAxon polarizability 12.98 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 3795 Specdb::MsIr 3796 Specdb::NmrOneD 160510 Specdb::NmrOneD 160511 Specdb::NmrOneD 160512 Specdb::NmrOneD 160513 Specdb::NmrOneD 160514 Specdb::NmrOneD 160515 Specdb::NmrOneD 160516 Specdb::NmrOneD 160517 Specdb::NmrOneD 160518 Specdb::NmrOneD 160519 Specdb::NmrOneD 160520 Specdb::NmrOneD 160521 Specdb::NmrOneD 160522 Specdb::NmrOneD 160523 Specdb::NmrOneD 160524 Specdb::NmrOneD 160525 Specdb::NmrOneD 160526 Specdb::NmrOneD 160527 Specdb::NmrOneD 160528 Specdb::NmrOneD 160529 Specdb::CMs 9844 Specdb::CMs 27194 Specdb::CMs 27865 Specdb::CMs 27878 Specdb::CMs 100488 Specdb::CMs 100489 Specdb::CMs 100490 Specdb::CMs 133456 Specdb::CMs 141190 Specdb::MsMs 63789 Specdb::MsMs 63790 Specdb::MsMs 63791 Specdb::MsMs 120792 Specdb::MsMs 120793 Specdb::MsMs 120794 Specdb::MsMs 2426497 Specdb::MsMs 2426498 Specdb::MsMs 2426499 Specdb::MsMs 2509783 Specdb::MsMs 2509784 Specdb::MsMs 2509785 HMDB30027 Blackberry Type 1 specific Rubus Citrus Unknown generic Common sage Type 1 specific Salvia officinalis 38868 2.45 2.45 2.45 mg/100 g Evergreen blackberry Type 1 specific Rubus laciniatus Fruits Unknown generic Herbs and Spices Unknown generic Lowbush blueberry Type 1 specific Vaccinium angustifolium 472369 Milk and milk products Unknown generic Pineapple Type 1 specific Ananas comosus 4615 0.06 0.06 0.06 mg/100 g Pomes Unknown generic Pulses Unknown generic apple fruity pineapple strong flavor 936 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell. perfumery 1206 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.