1.0 2010-04-08 22:14:59 UTC 2025-11-19 02:31:03 UTC FDB020385 (±)-3,5,5-Trimethylhexanal Flavouring ingredient 3,5,5-Trimethl-hexanal 3,5,5-Trimethyl-hexanal C9H18O 142.2386 142.135765198 3,5,5-trimethylhexanal hexanal, 3,5,5-trimethyl- 5435-64-3 CC(CC=O)CC(C)(C)C InChI=1S/C9H18O/c1-8(5-6-10)7-9(2,3)4/h6,8H,5,7H2,1-4H3 WTPYRCJDOZVZON-UHFFFAOYSA-N belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. Medium-chain aldehydes Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aliphatic acyclic compounds Alpha-hydrogen aldehydes Hydrocarbon derivatives Organic oxides Aliphatic acyclic compound Alpha-hydrogen aldehyde Hydrocarbon derivative Medium-chain aldehyde Organic oxide logp 3.51 ALOGPS logs -3.22 ALOGPS solubility 8.51e-02 g/l ALOGPS logp 2.53 ChemAxon pka_strongest_acidic 16.07 ChemAxon pka_strongest_basic -7 ChemAxon iupac 3,5,5-trimethylhexanal ChemAxon average_mass 142.2386 ChemAxon mono_mass 142.135765198 ChemAxon smiles CC(CC=O)CC(C)(C)C ChemAxon formula C9H18O ChemAxon inchi InChI=1S/C9H18O/c1-8(5-6-10)7-9(2,3)4/h6,8H,5,7H2,1-4H3 ChemAxon inchikey WTPYRCJDOZVZON-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 43.72 ChemAxon polarizability 17.58 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 4889 Specdb::MsIr 4890 Specdb::CMs 17677 Specdb::CMs 29435 Specdb::CMs 100938 Specdb::CMs 131100 Specdb::CMs 138834 Specdb::MsMs 98871 Specdb::MsMs 98872 Specdb::MsMs 98873 Specdb::MsMs 163899 Specdb::MsMs 163900 Specdb::MsMs 163901 Specdb::MsMs 2352175 Specdb::MsMs 2352176 Specdb::MsMs 2352177 Specdb::MsMs 2583227 Specdb::MsMs 2583228 Specdb::MsMs 2583229 HMDB31730 #<Reference:0x000055ce31d8d308>