1.0 2010-04-08 22:11:46 UTC 2015-07-20 23:16:47 UTC FDB015319 Isobutyl salicylate Flavouring agent with orchid/wintergreen odour and bitter taste 2-Isobutoxycarbonylphenol 2-Methyl-1-propyl salicylate 2-Methylpropyl 2-hydroxybenzoate 2-Methylpropyl o-hydroxybenzoate 2-methylpropyl salicylate Benzoic acid, 2-hydroxy-, 2-methylpropyl ester FEMA 2213 Isobutyl o-hydroxybenzoate Isobutyl salicylate Orchindone Salicylic acid, isobutyl ester C11H14O3 194.2271 194.094294314 2-methylpropyl 2-hydroxybenzoate 2-methylpropyl 2-hydroxybenzoate 87-19-4 CC(C)COC(=O)C1=CC=CC=C1O InChI=1S/C11H14O3/c1-8(2)7-14-11(13)9-5-3-4-6-10(9)12/h3-6,8,12H,7H2,1-2H3 PTXDBYSCVQQBNF-UHFFFAOYSA-N belongs to the class of organic compounds known as o-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is ortho-substituted with a hydroxy group. o-Hydroxybenzoic acid esters Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Aromatic homomonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Benzoyl derivatives Carboxylic acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Organooxygen compounds Salicylic acid and derivatives Vinylogous acids 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Aromatic homomonocyclic compound Benzoyl Carboxylic acid derivative Carboxylic acid ester Hydrocarbon derivative Monocarboxylic acid or derivatives O-hydroxybenzoic acid ester Organic oxide Organic oxygen compound Organooxygen compound Phenol Salicylic acid or derivatives Vinylogous acid Liquid logp 3.32 ALOGPS logs -2.55 ALOGPS solubility 5.42e-01 g/l ALOGPS melting_point Mp -6° logp 3.57 ChemAxon pka_strongest_acidic 9.72 ChemAxon pka_strongest_basic -4.3 ChemAxon iupac 2-methylpropyl 2-hydroxybenzoate ChemAxon average_mass 194.2271 ChemAxon mono_mass 194.094294314 ChemAxon smiles CC(C)COC(=O)C1=CC=CC=C1O ChemAxon formula C11H14O3 ChemAxon inchi InChI=1S/C11H14O3/c1-8(2)7-14-11(13)9-5-3-4-6-10(9)12/h3-6,8,12H,7H2,1-2H3 ChemAxon inchikey PTXDBYSCVQQBNF-UHFFFAOYSA-N ChemAxon polar_surface_area 46.53 ChemAxon refractivity 53.81 ChemAxon polarizability 21.01 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 7264 Specdb::MsIr 7265 Specdb::MsIr 7266 Specdb::MsMs 73065 Specdb::MsMs 73066 Specdb::MsMs 73067 Specdb::MsMs 132144 Specdb::MsMs 132145 Specdb::MsMs 132146 Specdb::MsMs 2765822 Specdb::MsMs 2765823 Specdb::MsMs 2765824 Specdb::MsMs 2942947 Specdb::MsMs 2942948 Specdb::MsMs 2942949 Specdb::CMs 24297 Specdb::CMs 26766 Specdb::CMs 28046 Specdb::CMs 29338 Specdb::CMs 29363 Specdb::CMs 44868 Specdb::CMs 101820 Specdb::CMs 101821 Specdb::CMs 101822 Specdb::CMs 101823 Specdb::CMs 136582 Specdb::CMs 144316 HMDB36432 #<Reference:0x000055ce31dba538> bitter clover floral herbal orchid