1.0 2010-04-08 22:14:12 UTC 2017-04-03 04:52:40 UTC FDB019212 5-Hexyl-1,4-dioxan-2-one Flavouring ingredient 1,4-Dioxan-2-one, 5(or 6)-hexyl- 2-Hexyl-5-keto-1,4-dioxane 2-Hexyl-5(or 6)-keto-1,4-dioxane 5(Or 6)-hexyl-1,4-dioxan-2-one FEMA 2574 C10H18O3 186.2481 186.125594442 5-hexyl-1,4-dioxan-2-one 5-hexyl-1,4-dioxan-2-one 56-40-6 CCCCCCC1COC(=O)CO1 InChI=1S/C10H18O3/c1-2-3-4-5-6-9-7-13-10(11)8-12-9/h9H,2-8H2,1H3 KBOAQIXMCPQXIP-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 Aliphatic heteromonocyclic compounds 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 2.63 ALOGPS logs -2.40 ALOGPS solubility 7.34e-01 g/l ALOGPS logp 2.29 ChemAxon pka_strongest_basic -4.2 ChemAxon iupac 5-hexyl-1,4-dioxan-2-one ChemAxon average_mass 186.2481 ChemAxon mono_mass 186.125594442 ChemAxon smiles CCCCCCC1COC(=O)CO1 ChemAxon formula C10H18O3 ChemAxon inchi InChI=1S/C10H18O3/c1-2-3-4-5-6-9-7-13-10(11)8-12-9/h9H,2-8H2,1H3 ChemAxon inchikey KBOAQIXMCPQXIP-UHFFFAOYSA-N ChemAxon polar_surface_area 35.53 ChemAxon refractivity 49.24 ChemAxon polarizability 21.37 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 10253 Specdb::CMs 147908 Specdb::MsIr 8202 Specdb::MsIr 8203 Specdb::MsMs 57063 Specdb::MsMs 57064 Specdb::MsMs 57065 Specdb::MsMs 112632 Specdb::MsMs 112633 Specdb::MsMs 112634 Specdb::MsMs 2662408 Specdb::MsMs 2662409 Specdb::MsMs 2662410 Specdb::MsMs 3015630 Specdb::MsMs 3015631 Specdb::MsMs 3015632 HMDB39587 #<Reference:0x000055ce308b32c0>