1.0 2010-04-08 22:14:14 UTC 2019-11-26 03:17:18 UTC FDB019247 Isopropyl butyrate Present in apricot, kumquat peel oil, American cranberry, papaya, strawberry, spineless monkey orange and sparkling wine. Flavouring ingredient. Isopropyl butyrate is found in alcoholic beverages and fruits. 1-Methylethyl butanoate 2-propyl butanoate Butanoic acid, 1-methylethyl ester Butanoic acid, 2-methylethyl ester Butyric acid, isopropyl ester FEMA 2935 Isopropyl butanoate Isopropyl butyrate Isopropyl butyrate [UN2405] [Flammable liquid] Isopropyl n-butyrate N-butyric acid isopropyl ester n-C3H7C(O)OCH(CH3)2 C7H14O2 130.1849 130.099379692 propan-2-yl butanoate isopropyl butanoate 638-11-9 CCCC(=O)OC(C)C InChI=1S/C7H14O2/c1-4-5-7(8)9-6(2)3/h6H,4-5H2,1-3H3 FFOPEPMHKILNIT-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 Wax monoesters logp 2.23 ALOGPS logs -1.48 ALOGPS solubility 4.36e+00 g/l ALOGPS logp 1.84 ChemAxon pka_strongest_basic -7 ChemAxon iupac propan-2-yl butanoate ChemAxon average_mass 130.1849 ChemAxon mono_mass 130.099379692 ChemAxon smiles CCCC(=O)OC(C)C ChemAxon formula C7H14O2 ChemAxon inchi InChI=1S/C7H14O2/c1-4-5-7(8)9-6(2)3/h6H,4-5H2,1-3H3 ChemAxon inchikey FFOPEPMHKILNIT-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 35.81 ChemAxon polarizability 15.09 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 8208 Specdb::MsIr 8209 Specdb::MsMs 12947 Specdb::MsMs 12948 Specdb::MsMs 12949 Specdb::MsMs 19619 Specdb::MsMs 19620 Specdb::MsMs 19621 Specdb::MsMs 2780386 Specdb::MsMs 2780387 Specdb::MsMs 2780388 Specdb::MsMs 2925469 Specdb::MsMs 2925470 Specdb::MsMs 2925471 Specdb::CMs 24595 Specdb::CMs 27263 Specdb::CMs 28111 Specdb::CMs 28356 Specdb::CMs 102026 Specdb::CMs 102027 Specdb::CMs 102028 Specdb::CMs 164260 Specdb::NmrOneD 34002 Specdb::NmrOneD 34003 Specdb::NmrOneD 34004 Specdb::NmrOneD 34005 Specdb::NmrOneD 34006 Specdb::NmrOneD 34007 Specdb::NmrOneD 34008 Specdb::NmrOneD 34009 Specdb::NmrOneD 34010 Specdb::NmrOneD 34011 Specdb::NmrOneD 34012 Specdb::NmrOneD 34013 Specdb::NmrOneD 34014 Specdb::NmrOneD 34015 Specdb::NmrOneD 34016 Specdb::NmrOneD 34017 Specdb::NmrOneD 34018 Specdb::NmrOneD 34019 Specdb::NmrOneD 34020 Specdb::NmrOneD 34021 HMDB39619 #<Reference:0x000055ce3331c840> Alcoholic beverages Unknown generic Fruits Unknown generic estery ether fruit fruity pineapple pungent ripe sweet