1.0 2018-07-17 17:25:34 UTC 2020-04-22 15:51:53 UTC BMDB0062282 BMDB62282 Pentyl butanoate Pentyl butanoate, also known as amyl butyrate or amyl butyric acid, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Pentyl butanoate exists as a solid, very hydrophobic, practically insoluble (in water), and relatively neutral molecule. Amyl butanoate Amyl butyrate N-Amyl butyrate Amyl butanoic acid Amyl butyric acid N-Amyl butyric acid Pentyl butanoic acid 1-Pentyl butyrate Butanoic acid, pentyl ester Butyric acid, pentyl ester FEMA 2059 N-Amyl butyrate, 8ci N-Amyl N-butyrate N-Pentyl butanoate N-Pentyl butyrate N-Pentyl N-butyrate Pentyl butanoate, 9ci Pentyl butyrate C9H18O2 158.238 158.13067982 pentyl butanoate pentyl butyrate 540-18-1 CCCCCOC(=O)CCC InChI=1S/C9H18O2/c1-3-5-6-8-11-9(10)7-4-2/h3-8H2,1-2H3 CFNJLPHOBMVMNS-UHFFFAOYSA-N belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid esters 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 Aliphatic acyclic compounds butyrate ester Liquid melting_point -73.2 °C water_solubility 0.06 mg/mL at 20 °C logp 3.32 ALOGPS logs -2.63 ALOGPS logp 2.84 ChemAxon pka_strongest_basic -7 ChemAxon iupac pentyl butanoate ChemAxon average_mass 158.238 ChemAxon mono_mass 158.13067982 ChemAxon smiles CCCCCOC(=O)CCC ChemAxon formula C9H18O2 ChemAxon inchi InChI=1S/C9H18O2/c1-3-5-6-8-11-9(10)7-4-2/h3-8H2,1-2H3 ChemAxon inchikey CFNJLPHOBMVMNS-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 45.12 ChemAxon polarizability 19.43 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 9041 Specdb::MsMs 9042 Specdb::MsMs 9043 Specdb::MsMs 15713 Specdb::MsMs 15714 Specdb::MsMs 15715 Specdb::MsMs 2769149 Specdb::MsMs 2769150 Specdb::MsMs 2769151 Specdb::MsMs 2912387 Specdb::MsMs 2912388 Specdb::MsMs 2912389 Specdb::MsIr 6439 Specdb::MsIr 6440 Specdb::CMs 14976 Specdb::CMs 27266 Specdb::CMs 28115 Specdb::CMs 28360 Specdb::CMs 101536 Specdb::CMs 101537 Specdb::CMs 101538 Specdb::CMs 169026 Milk By UPLC-Q-TOF Pan L, Yu J, Mi Z, Mo L, Jin H, Yao C, Ren D, Menghe B: A Metabolomics Approach Uncovers Differences between Traditional and Commercial Dairy Products in Buryatia (Russian Federation). Molecules. 2018 Mar 22;23(4). pii: molecules23040735. doi: 10.3390/molecules23040735. 29565828 10428 FDB012448 10890 87684 Pentyl butyrate Pan L, Yu J, Mi Z, Mo L, Jin H, Yao C, Ren D, Menghe B: A Metabolomics Approach Uncovers Differences between Traditional and Commercial Dairy Products in Buryatia (Russian Federation). Molecules. 2018 Mar 22;23(4). pii: molecules23040735. doi: 10.3390/molecules23040735. 29565828