1.0 2010-04-08 22:04:55 UTC 2019-11-26 02:56:20 UTC FDB001327 Isopentyl isopentanoate Constituent of banana fruit and tomatoes and alcoholic beverages e.g. cognac, cider. Flavouring agent. Isopentyl isopentanoate is found in many foods, some of which are spearmint, orange mint, garden tomato, and alcoholic beverages. 3-Methylbutanoic acid 3-methylbutyl ester 3-Methylbutyl 3-methylbutanoate 3-Methylbutyl 3-methylbutyrate 3-Methylbutyl isovalerate Apple essence Apple oil Butanoic acid, 3-methyl-, 3-methylbutyl ester FEMA 2085 Iso-amyl isovalerate Isoamyl 3-methylbutanoate Isoamyl 3-methylbutyrate Isoamyl isopentanoate Isoamyl isovalerate Isoamyl isovalerianate Isoamyl valerianate Isopentyl 3-methylbutanoate Isopentyl 3-methylbutyrate Isopentyl alcohol, isovalerate Isopentyl isopentanoate Isopentyl isovalerate Isovaleric acid, isopentyl ester Solusterol C10H20O2 172.2646 172.146329884 3-methylbutyl 3-methylbutanoate apple oil 659-70-1 CC(C)CCOC(=O)CC(C)C InChI=1S/C10H20O2/c1-8(2)5-6-12-10(11)7-9(3)4/h8-9H,5-7H2,1-4H3 XINCECQTMHSORG-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 fatty acid ester Liquid logp 3.38 ALOGPS logs -2.78 ALOGPS solubility 2.87e-01 g/l ALOGPS logp 2.97 ChemAxon pka_strongest_basic -7 ChemAxon iupac 3-methylbutyl 3-methylbutanoate ChemAxon average_mass 172.2646 ChemAxon mono_mass 172.146329884 ChemAxon smiles CC(C)CCOC(=O)CC(C)C ChemAxon formula C10H20O2 ChemAxon inchi InChI=1S/C10H20O2/c1-8(2)5-6-12-10(11)7-9(3)4/h8-9H,5-7H2,1-4H3 ChemAxon inchikey XINCECQTMHSORG-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 49.61 ChemAxon polarizability 20.89 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::EiMs 1835 Specdb::MsIr 3799 Specdb::MsIr 3800 Specdb::CMs 3253 Specdb::CMs 27881 Specdb::CMs 28376 Specdb::CMs 100493 Specdb::CMs 100494 Specdb::CMs 135666 Specdb::CMs 143400 Specdb::MsMs 90990 Specdb::MsMs 90991 Specdb::MsMs 90992 Specdb::MsMs 154278 Specdb::MsMs 154279 Specdb::MsMs 154280 Specdb::MsMs 2795696 Specdb::MsMs 2795697 Specdb::MsMs 2795698 Specdb::MsMs 2886929 Specdb::MsMs 2886930 Specdb::MsMs 2886931 Specdb::NmrOneD 3956 Specdb::NmrOneD 4238 Specdb::NmrOneD 253368 Specdb::NmrOneD 253369 Specdb::NmrOneD 253370 Specdb::NmrOneD 253371 Specdb::NmrOneD 253372 Specdb::NmrOneD 253373 Specdb::NmrOneD 253374 Specdb::NmrOneD 253375 Specdb::NmrOneD 253376 Specdb::NmrOneD 253377 Specdb::NmrOneD 253378 Specdb::NmrOneD 253379 Specdb::NmrOneD 253380 Specdb::NmrOneD 253381 Specdb::NmrOneD 253382 Specdb::NmrOneD 253383 Specdb::NmrOneD 253384 Specdb::NmrOneD 253385 Specdb::NmrOneD 253386 Specdb::NmrOneD 253387 HMDB30029 #<Reference:0x000055ce33383068> Alcoholic beverages Unknown generic Fruits Unknown generic Garden tomato Type 1 specific Solanum lycopersicum 4081 Orange mint Type 1 specific Mentha aquatica 190902 0.01 0.01 0.01 mg/100 g Spearmint Type 1 specific Mentha spicata 29719 apple fruity green jammy mango ripe sweet tropical