1.0 2010-04-08 22:14:43 UTC 2019-11-26 03:18:11 UTC FDB019969 Isobutyl isobutyrate Present in apricot, banana, melon, strawberry and other fruitsand is) also present in olive, myrtle berry or leaf, hop oil and white wines. Flavouring agent. Isobutyl isobutyrate is found in many foods, some of which are roman camomile, fruits, alcoholic beverages, and sweet bay. 2-Methyl-1-propyl 2-methylpropanoate 2-Methylpropyl 2-methylpropanoate 2-Methylpropyl 2-methylpropionate 2-Methylpropyl isobutyrate FEMA 2189 Isobutyl 2-methylpropanoate Isobutyl ester of 2-methylpropanoic acid Isobutyl isobutanoate Isobutyl isobutyrate Isobutyl isobutyrate [UN2528] [Flammable liquid] Isobutylester kyseliny isomaselne Isobutyric acid, isobutyl ester Propanoic acid, 2-methyl-, 2-methylpropyl ester C8H16O2 144.2114 144.115029756 2-methylpropyl 2-methylpropanoate isobutyl isobutyrate 97-85-8 CC(C)COC(=O)C(C)C InChI=1S/C8H16O2/c1-6(2)5-10-8(9)7(3)4/h6-7H,5H2,1-4H3 RXGUIWHIADMCFC-UHFFFAOYSA-N belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Carboxylic acid 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 Carboxylic acid ester Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Wax monoesters logp 2.56 ALOGPS logs -1.87 ALOGPS solubility 1.96e+00 g/l ALOGPS melting_point Mp -81° logp 2.41 ChemAxon pka_strongest_basic -7.1 ChemAxon iupac 2-methylpropyl 2-methylpropanoate ChemAxon average_mass 144.2114 ChemAxon mono_mass 144.115029756 ChemAxon smiles CC(C)COC(=O)C(C)C ChemAxon formula C8H16O2 ChemAxon inchi InChI=1S/C8H16O2/c1-6(2)5-10-8(9)7(3)4/h6-7H,5H2,1-4H3 ChemAxon inchikey RXGUIWHIADMCFC-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 40.36 ChemAxon polarizability 17.12 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 8846 Specdb::MsIr 8847 Specdb::CMs 15408 Specdb::CMs 27275 Specdb::CMs 28100 Specdb::CMs 28140 Specdb::CMs 28553 Specdb::CMs 102095 Specdb::CMs 102096 Specdb::CMs 102097 Specdb::CMs 102098 Specdb::CMs 172820 Specdb::NmrOneD 39322 Specdb::NmrOneD 39323 Specdb::NmrOneD 39324 Specdb::NmrOneD 39325 Specdb::NmrOneD 39326 Specdb::NmrOneD 39327 Specdb::NmrOneD 39328 Specdb::NmrOneD 39329 Specdb::NmrOneD 39330 Specdb::NmrOneD 39331 Specdb::NmrOneD 39332 Specdb::NmrOneD 39333 Specdb::NmrOneD 39334 Specdb::NmrOneD 39335 Specdb::NmrOneD 39336 Specdb::NmrOneD 39337 Specdb::NmrOneD 39338 Specdb::NmrOneD 39339 Specdb::NmrOneD 39340 Specdb::NmrOneD 39341 Specdb::MsMs 55353 Specdb::MsMs 55354 Specdb::MsMs 55355 Specdb::MsMs 110487 Specdb::MsMs 110488 Specdb::MsMs 110489 Specdb::MsMs 2264646 Specdb::MsMs 2264647 Specdb::MsMs 2264648 Specdb::MsMs 3073998 Specdb::MsMs 3073999 Specdb::MsMs 3074000 HMDB40252 #<Reference:0x000055ac3fd49e50> Alcoholic beverages Unknown generic Fruits Unknown generic Roman camomile Type 1 specific Chamaemelum nobile 99037 Sweet bay Type 1 specific Laurus nobilis 85223 grape skin pineapple tropical