1.0 2010-04-08 22:10:11 UTC 2018-05-28 23:36:55 UTC FDB012449 3-Methylbutyl formate It is used in plum food flavouring. 1-Butanol, 3-methyl-, 1-formate 1-Butanol, 3-methyl-, formate 3-Methyl-1-butyl formate 3-Methylbutyl formate Formate, isopentyl ester Formic acid, isopentyl ester Isoamyl formate Isoamyl formic acid Isoamyl methanoate Isoamyl methanoic acid Isopentyl alcohol, formate Isopentyl formate Isopentyl formic acid Isopentyl methanoate Isopentyl methanoic acid C6H12O2 116.1583 116.083729628 3-methylbutyl formate isoamyl formate 110-45-2 CC(C)CCOC=O InChI=1S/C6H12O2/c1-6(2)3-4-8-5-7/h5-6H,3-4H2,1-2H3 XKYICAQFSCFURC-UHFFFAOYSA-N belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Carboxylic acid esters Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Aliphatic acyclic compounds Carbonyl compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Aliphatic acyclic compound Carbonyl group Carboxylic acid ester Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Wax monoesters formate ester logp 2.01 ALOGPS logs -1.31 ALOGPS solubility 5.63e+00 g/l ALOGPS melting_point Mp -93.5° logp 1.48 ChemAxon pka_strongest_basic -6.8 ChemAxon iupac 3-methylbutyl formate ChemAxon average_mass 116.1583 ChemAxon mono_mass 116.083729628 ChemAxon smiles CC(C)CCOC=O ChemAxon formula C6H12O2 ChemAxon inchi InChI=1S/C6H12O2/c1-6(2)3-4-8-5-7/h5-6H,3-4H2,1-2H3 ChemAxon inchikey XKYICAQFSCFURC-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 31.34 ChemAxon polarizability 13.15 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 16972 Specdb::CMs 28335 Specdb::CMs 101539 Specdb::CMs 161644 Specdb::MsIr 6441 Specdb::MsIr 6442 Specdb::MsMs 42762 Specdb::MsMs 42763 Specdb::MsMs 42764 Specdb::MsMs 173379 Specdb::MsMs 173380 Specdb::MsMs 173381 Specdb::MsMs 2302803 Specdb::MsMs 2302804 Specdb::MsMs 2302805 Specdb::MsMs 3066791 Specdb::MsMs 3066792 Specdb::MsMs 3066793 Specdb::NmrOneD 124598 Specdb::NmrOneD 124599 Specdb::NmrOneD 124600 Specdb::NmrOneD 124601 Specdb::NmrOneD 124602 Specdb::NmrOneD 124603 Specdb::NmrOneD 124604 Specdb::NmrOneD 124605 Specdb::NmrOneD 124606 Specdb::NmrOneD 124607 Specdb::NmrOneD 124608 Specdb::NmrOneD 124609 Specdb::NmrOneD 124610 Specdb::NmrOneD 124611 Specdb::NmrOneD 124612 Specdb::NmrOneD 124613 Specdb::NmrOneD 124614 Specdb::NmrOneD 124615 Specdb::NmrOneD 124616 Specdb::NmrOneD 124617 HMDB34163 31726 #<Reference:0x000055ce32495c68> blackcurrant dry earthy ethereal fruit green plum vinous