1.0 2010-04-08 22:05:44 UTC 2019-11-26 02:58:48 UTC FDB003279 Methyl isobutyrate Found in various fruits, e.g. apple, banana, kumquat peel, wild blueberry, strawberryand is also present in French fried potato, dill herb and Russian champagnes. Flavouring agent. 2-Methyl-propanoic acid, methyl ester FEMA 2694 Isobutyric acid methyl ester Methyl 2-methylpropanoate Methyl 2-methylpropionate Methyl isobutanoate Methyl isobutyrate Propanoic acid, 2-methyl-, methyl ester C5H10O2 102.1317 102.068079564 methyl 2-methylpropanoate methyl isobutyrate 547-63-7 COC(=O)C(C)C InChI=1S/C5H10O2/c1-4(2)5(6)7-3/h4H,1-3H3 BHIWKHZACMWKOJ-UHFFFAOYSA-N belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group. Methyl esters Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Aliphatic acyclic compounds Carbonyl compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Aliphatic acyclic compound Carbonyl group Hydrocarbon derivative Methyl ester Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound fatty acid methyl ester Liquid logp 1.20 ALOGPS logs -0.47 ALOGPS solubility 3.46e+01 g/l ALOGPS melting_point -84.7 oC logp 1.17 ChemAxon pka_strongest_basic -7.1 ChemAxon iupac methyl 2-methylpropanoate ChemAxon average_mass 102.1317 ChemAxon mono_mass 102.068079564 ChemAxon smiles COC(=O)C(C)C ChemAxon formula C5H10O2 ChemAxon inchi InChI=1S/C5H10O2/c1-4(2)5(6)7-3/h4H,1-3H3 ChemAxon inchikey BHIWKHZACMWKOJ-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 26.61 ChemAxon polarizability 11.19 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::EiMs 1731 Specdb::CMs 3390 Specdb::CMs 27270 Specdb::CMs 28105 Specdb::CMs 28147 Specdb::CMs 28548 Specdb::CMs 100684 Specdb::CMs 100685 Specdb::CMs 100686 Specdb::CMs 100687 Specdb::CMs 158336 Specdb::MsIr 4259 Specdb::MsIr 4260 Specdb::MsMs 66438 Specdb::MsMs 66439 Specdb::MsMs 66440 Specdb::MsMs 124005 Specdb::MsMs 124006 Specdb::MsMs 124007 Specdb::MsMs 2661604 Specdb::MsMs 2661605 Specdb::MsMs 2661606 Specdb::MsMs 3019929 Specdb::MsMs 3019930 Specdb::MsMs 3019931 Specdb::NmrOneD 3904 Specdb::NmrOneD 4178 Specdb::NmrOneD 163209 Specdb::NmrOneD 163210 Specdb::NmrOneD 163211 Specdb::NmrOneD 163212 Specdb::NmrOneD 163213 Specdb::NmrOneD 163214 Specdb::NmrOneD 163215 Specdb::NmrOneD 163216 Specdb::NmrOneD 163217 Specdb::NmrOneD 163218 Specdb::NmrOneD 163219 Specdb::NmrOneD 163220 Specdb::NmrOneD 163221 Specdb::NmrOneD 163222 Specdb::NmrOneD 163223 Specdb::NmrOneD 163224 Specdb::NmrOneD 163225 Specdb::NmrOneD 163226 Specdb::NmrOneD 163227 Specdb::NmrOneD 163228 HMDB31249 #<Reference:0x000055ce307c16f0> Blackberry Type 1 specific Rubus Evergreen blackberry Type 1 specific Rubus laciniatus Fruits Unknown generic Herbs and Spices Unknown generic Lowbush blueberry Type 1 specific Vaccinium angustifolium 472369 Pineapple Type 1 specific Ananas comosus 4615 Pomes Unknown generic Potato Type 1 specific Solanum tuberosum 4113 apple floral flower fruity pineapple