1.0 2010-04-08 22:09:37 UTC 2019-11-26 03:04:55 UTC FDB011410 3-Methylbutyl benzoate Present in sweet cherry, papaya, quince, cherimoya (Annona cherimola) vinegar, beer, cocoa. Flavouring agent. 3-Methylbutyl benzoate is found in many foods, some of which are alcoholic beverages, cocoa and cocoa products, papaya, and fruits. 1-(3-Methyl)butyl benzoate 1-Butanol, 3-methyl-, 1-benzoate 1-Butanol, 3-methyl-, benzoate 3-Methyl-1-butyl benzoate 3-Methylbutyl benzoate Benzoic acid isoamyl ester Benzoic acid, 1-(3-methyl)butyl ester Benzoic acid, 3-methylbutyl ester Benzoic acid, isopentyl ester FEMA 2058 Isoamyl benzoate Isopentyl alcohol, benzoate Isopentyl alcohol, benzoate (6CI,8CI) Isopentyl benzoate So-amyl benzoate C12H16O2 192.2542 192.115029756 3-methylbutyl benzoate 1-butanol, 3-methyl-, benzoate 94-46-2 CC(C)CCOC(=O)C1=CC=CC=C1 InChI=1S/C12H16O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3 MLLAPOCBLWUFAP-UHFFFAOYSA-N belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Benzoic acid esters Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Aromatic homomonocyclic compounds Benzoyl derivatives Carboxylic acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Organooxygen compounds Aromatic homomonocyclic compound Benzoate ester Benzoyl Carboxylic acid derivative Carboxylic acid ester Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound logp 3.59 ALOGPS logs -3.68 ALOGPS solubility 4.00e-02 g/l ALOGPS logp 3.59 ChemAxon pka_strongest_basic -6.9 ChemAxon iupac 3-methylbutyl benzoate ChemAxon average_mass 192.2542 ChemAxon mono_mass 192.115029756 ChemAxon smiles CC(C)CCOC(=O)C1=CC=CC=C1 ChemAxon formula C12H16O2 ChemAxon inchi InChI=1S/C12H16O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3 ChemAxon inchikey MLLAPOCBLWUFAP-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 56.51 ChemAxon polarizability 22.28 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 6077 Specdb::MsIr 6078 Specdb::CMs 17767 Specdb::CMs 26840 Specdb::CMs 27113 Specdb::CMs 27824 Specdb::CMs 29124 Specdb::CMs 29622 Specdb::CMs 101335 Specdb::CMs 101336 Specdb::CMs 101337 Specdb::CMs 101338 Specdb::CMs 101339 Specdb::CMs 134387 Specdb::CMs 142121 Specdb::MsMs 46938 Specdb::MsMs 46939 Specdb::MsMs 46940 Specdb::MsMs 133734 Specdb::MsMs 133735 Specdb::MsMs 133736 Specdb::MsMs 2762404 Specdb::MsMs 2762405 Specdb::MsMs 2762406 Specdb::MsMs 2946459 Specdb::MsMs 2946460 Specdb::MsMs 2946461 HMDB33380 #<Reference:0x000055ce3056a230> Alcoholic beverages Unknown generic Cocoa and cocoa products Unknown generic Cocoa bean Type 1 specific Theobroma cacao 3641 Fruits Unknown generic Papaya Type 1 specific Carica papaya 3649 balsamic green sweet waxy