1.0 2010-04-08 22:14:41 UTC 2019-11-26 03:18:08 UTC FDB019939 Isoamyl salicylate Isolated from fruit aromasand is) also present in rum and black tea. Flavouring agent. Isoamyl salicylate is found in tea, alcoholic beverages, and fruits. 2-Hydroxybenzoic acid, 3-methylbutyl ester 3-Methylbutyl 2-hydroxybenzoate 3-Methylbutyl o-hydroxybenzoate 3-Methylbutyl salicylate Benzoic acid, 2-hydroxy-, 3-methylbutyl ester Benzoic acid, o-hydroxy, 3-methylbutyl ester FEMA 2084 Isoamyl o-hydroxybenzoate Isoamyl salicylate Isopentyl o-hydroxybenzoate Isopentyl salicylate Isopentyl-2-hydroxyphenyl methanoate Orchidee Salicylic acid, isopentyl ester Sanfoin Trefle Trefol Tressane C12H16O3 208.2536 208.109944378 3-methylbutyl 2-hydroxybenzoate 3-methylbutyl 2-hydroxybenzoate 87-20-7 CC(C)CCOC(=O)C1=CC=CC=C1O InChI=1S/C12H16O3/c1-9(2)7-8-15-12(14)10-5-3-4-6-11(10)13/h3-6,9,13H,7-8H2,1-2H3 PMGCQNGBLMMXEW-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 logp 3.44 ALOGPS logs -2.74 ALOGPS solubility 3.82e-01 g/l ALOGPS logp 3.93 ChemAxon pka_strongest_acidic 9.72 ChemAxon pka_strongest_basic -4.3 ChemAxon iupac 3-methylbutyl 2-hydroxybenzoate ChemAxon average_mass 208.2536 ChemAxon mono_mass 208.109944378 ChemAxon smiles CC(C)CCOC(=O)C1=CC=CC=C1O ChemAxon formula C12H16O3 ChemAxon inchi InChI=1S/C12H16O3/c1-9(2)7-8-15-12(14)10-5-3-4-6-11(10)13/h3-6,9,13H,7-8H2,1-2H3 ChemAxon inchikey PMGCQNGBLMMXEW-UHFFFAOYSA-N ChemAxon polar_surface_area 46.53 ChemAxon refractivity 58.49 ChemAxon polarizability 23.11 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 10724 Specdb::CMs 26767 Specdb::CMs 29339 Specdb::CMs 29365 Specdb::CMs 46713 Specdb::CMs 102082 Specdb::CMs 102083 Specdb::CMs 102084 Specdb::CMs 131402 Specdb::CMs 139136 Specdb::MsIr 8810 Specdb::MsIr 8811 Specdb::MsIr 8812 Specdb::MsMs 45099 Specdb::MsMs 45100 Specdb::MsMs 45101 Specdb::MsMs 132513 Specdb::MsMs 132514 Specdb::MsMs 132515 Specdb::MsMs 2676801 Specdb::MsMs 2676802 Specdb::MsMs 2676803 Specdb::MsMs 3028167 Specdb::MsMs 3028168 Specdb::MsMs 3028169 HMDB40225 #<Reference:0x000055ce32794dd8> Alcoholic beverages Unknown generic Black tea Type 1 Fruits Unknown generic Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442 bitter floral herbal metallic orchid soapy tobacco wintergreen woody