1.0 2010-04-08 22:12:15 UTC 2015-07-20 23:25:58 UTC FDB016141 5(6)-Pentyl-1,4-dioxan-2-one Mixed isomers used in food flavouring FEMA 2076 C18H32O6 344.4431 344.219888756 5-pentyl-1,4-dioxan-2-one; 6-pentyl-1,4-dioxan-2-one 5-pentyl-1,4-dioxan-2-one; 6-pentyl-1,4-dioxan-2-one 65504-96-3 CCCCCC1COC(=O)CO1.CCCCCC1COCC(=O)O1 InChI=1S/2C9H16O3/c1-2-3-4-5-8-6-12-9(10)7-11-8;1-2-3-4-5-8-6-11-7-9(10)12-8/h2*8H,2-7H2,1H3 XAHPFDPHEQKYLC-UHFFFAOYSA-N belongs to the class of organic compounds known as 1,4-dioxanes. These are organic compounds containing 1,4-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 4. 1,4-dioxanes Organic compounds Organoheterocyclic compounds Dioxanes 1,4-dioxanes Carbonyl compounds Carboxylic acid esters Dialkyl ethers Hydrocarbon derivatives Lactones Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Aliphatic heteromonocyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dialkyl ether Ether Hydrocarbon derivative Lactone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Oxacycle Para-dioxane logp 1.85 ChemAxon pka_strongest_basic -4.2 ChemAxon iupac 5-pentyl-1,4-dioxan-2-one; 6-pentyl-1,4-dioxan-2-one ChemAxon average_mass 344.4431 ChemAxon mono_mass 344.219888756 ChemAxon smiles CCCCCC1COC(=O)CO1.CCCCCC1COCC(=O)O1 ChemAxon formula C18H32O6 ChemAxon inchi InChI=1S/2C9H16O3/c1-2-3-4-5-8-6-12-9(10)7-11-8;1-2-3-4-5-8-6-11-7-9(10)12-8/h2*8H,2-7H2,1H3 ChemAxon inchikey XAHPFDPHEQKYLC-UHFFFAOYSA-N ChemAxon polar_surface_area 35.53 ChemAxon refractivity 44.64 ChemAxon polarizability 19.28 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 53931 Specdb::MsMs 53932 Specdb::MsMs 53933 Specdb::MsMs 115206 Specdb::MsMs 115207 Specdb::MsMs 115208 HMDB37146 #<Reference:0x000055ce330d2c38> fruity winey