1.0 2010-04-08 22:12:41 UTC 2015-07-20 23:33:29 UTC FDB016859 2-Furanylmethyl butanoate Flavouring ingredient 2-Furanylmethyl butanoate 2-Furfuryl butyrate 2-Furfuryl n-butyrate 2-Furylmethyl butanoate 2-Furylmethyl butyrate Butanoic acid, 2-furanylmethyl ester Butyric acid, furfuryl ester Furfuryl butanoate Furfuryl butyrate Furfuryl n-butyrate C9H12O3 168.1898 168.07864425 furan-2-ylmethyl butanoate furan-2-ylmethyl butanoate 623-21-2 CCCC(=O)OCC1=CC=CO1 InChI=1S/C9H12O3/c1-2-4-9(10)12-7-8-5-3-6-11-8/h3,5-6H,2,4,7H2,1H3 IXISGRHWGVGCAK-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 Aromatic heteromonocyclic compounds Carbonyl compounds Carboxylic acid esters Furans Heteroaromatic compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Aromatic heteromonocyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Fatty acid ester Furan Heteroaromatic compound Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle logp 2.40 ALOGPS logs -1.93 ALOGPS solubility 1.99e+00 g/l ALOGPS logp 1.85 ChemAxon pka_strongest_basic -3.4 ChemAxon iupac furan-2-ylmethyl butanoate ChemAxon average_mass 168.1898 ChemAxon mono_mass 168.07864425 ChemAxon smiles CCCC(=O)OCC1=CC=CO1 ChemAxon formula C9H12O3 ChemAxon inchi InChI=1S/C9H12O3/c1-2-4-9(10)12-7-8-5-3-6-11-8/h3,5-6H,2,4,7H2,1H3 ChemAxon inchikey IXISGRHWGVGCAK-UHFFFAOYSA-N ChemAxon polar_surface_area 39.44 ChemAxon refractivity 43.64 ChemAxon polarizability 17.91 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 15685 Specdb::CMs 28297 Specdb::CMs 28897 Specdb::CMs 101896 Specdb::CMs 101897 Specdb::CMs 136643 Specdb::CMs 144377 Specdb::MsMs 78543 Specdb::MsMs 78544 Specdb::MsMs 78545 Specdb::MsMs 138912 Specdb::MsMs 138913 Specdb::MsMs 138914 Specdb::MsMs 2667982 Specdb::MsMs 2667983 Specdb::MsMs 2667984 Specdb::MsMs 3014333 Specdb::MsMs 3014334 Specdb::MsMs 3014335 Specdb::NmrOneD 22662 Specdb::NmrOneD 22663 Specdb::NmrOneD 22664 Specdb::NmrOneD 22665 Specdb::NmrOneD 22666 Specdb::NmrOneD 22667 Specdb::NmrOneD 22668 Specdb::NmrOneD 22669 Specdb::NmrOneD 22670 Specdb::NmrOneD 22671 Specdb::NmrOneD 22672 Specdb::NmrOneD 22673 Specdb::NmrOneD 22674 Specdb::NmrOneD 22675 Specdb::NmrOneD 22676 Specdb::NmrOneD 22677 Specdb::NmrOneD 22678 Specdb::NmrOneD 22679 Specdb::NmrOneD 22680 Specdb::NmrOneD 22681 Specdb::MsIr 7635 Specdb::MsIr 7636 HMDB37729 #<Reference:0x000055ce30253e98> fruity grape green