1.0 2010-04-08 22:12:16 UTC 2018-05-29 01:24:54 UTC FDB016142 5(6)-Butyl-1,4-dioxan-2-one Mixed isomers used in food flavouring, especies for fatty foods such as margarine FEMA 2204 C16H28O6 316.3899 316.188588628 5-butyl-1,4-dioxan-2-one; 6-butyl-1,4-dioxan-2-one 5-butyl-1,4-dioxan-2-one; 6-butyl-1,4-dioxan-2-one 65504-95-2 CCCCC1COC(=O)CO1.CCCCC1COCC(=O)O1 InChI=1S/2C8H14O3/c1-2-3-4-7-5-11-8(9)6-10-7;1-2-3-4-7-5-10-6-8(9)11-7/h2*7H,2-6H2,1H3 STMQLPKECANUQX-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 1.41 ChemAxon pka_strongest_basic -4.2 ChemAxon iupac 5-butyl-1,4-dioxan-2-one; 6-butyl-1,4-dioxan-2-one ChemAxon average_mass 316.3899 ChemAxon mono_mass 316.188588628 ChemAxon smiles CCCCC1COC(=O)CO1.CCCCC1COCC(=O)O1 ChemAxon formula C16H28O6 ChemAxon inchi InChI=1S/2C8H14O3/c1-2-3-4-7-5-11-8(9)6-10-7;1-2-3-4-7-5-10-6-8(9)11-7/h2*7H,2-6H2,1H3 ChemAxon inchikey STMQLPKECANUQX-UHFFFAOYSA-N ChemAxon polar_surface_area 35.53 ChemAxon refractivity 40.04 ChemAxon polarizability 17.18 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon HMDB37147 #<Reference:0x000055ce33216428> fruity