1.0 2010-04-08 22:14:40 UTC 2019-11-26 03:18:00 UTC FDB019903 (±)-2-Methylhexanal Minor component of the essential oil of lemon balm, Melissa officinalis. (±)-2-Methylhexanal is found in tea and herbs and spices. C7H14O 114.1855 114.10446507 2-methylhexanal 2-methylhexanal 72590-78-4 CCCCC(C)C=O InChI=1S/C7H14O/c1-3-4-5-7(2)6-8/h6-7H,3-5H2,1-2H3 BHVGMUDWABJNRC-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 Hydrocarbon derivatives Organic oxides Aliphatic acyclic compound Hydrocarbon derivative Medium-chain aldehyde Organic oxide logp 2.28 ALOGPS logs -1.80 ALOGPS solubility 1.80e+00 g/l ALOGPS logp 2.2 ChemAxon pka_strongest_acidic 16.08 ChemAxon pka_strongest_basic -7 ChemAxon iupac 2-methylhexanal ChemAxon average_mass 114.1855 ChemAxon mono_mass 114.10446507 ChemAxon smiles CCCCC(C)C=O ChemAxon formula C7H14O ChemAxon inchi InChI=1S/C7H14O/c1-3-4-5-7(2)6-8/h6-7H,3-5H2,1-2H3 ChemAxon inchikey BHVGMUDWABJNRC-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 34.72 ChemAxon polarizability 14.14 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 18653 Specdb::CMs 137341 Specdb::CMs 145075 Specdb::MsIr 8743 Specdb::MsIr 8744 Specdb::MsMs 307405 Specdb::MsMs 307406 Specdb::MsMs 307407 Specdb::MsMs 351346 Specdb::MsMs 351347 Specdb::MsMs 351348 Specdb::MsMs 2277968 Specdb::MsMs 2277969 Specdb::MsMs 2277970 Specdb::MsMs 3087388 Specdb::MsMs 3087389 Specdb::MsMs 3087390 Specdb::NmrOneD 38922 Specdb::NmrOneD 38923 Specdb::NmrOneD 38924 Specdb::NmrOneD 38925 Specdb::NmrOneD 38926 Specdb::NmrOneD 38927 Specdb::NmrOneD 38928 Specdb::NmrOneD 38929 Specdb::NmrOneD 38930 Specdb::NmrOneD 38931 Specdb::NmrOneD 38932 Specdb::NmrOneD 38933 Specdb::NmrOneD 38934 Specdb::NmrOneD 38935 Specdb::NmrOneD 38936 Specdb::NmrOneD 38937 Specdb::NmrOneD 38938 Specdb::NmrOneD 38939 Specdb::NmrOneD 38940 Specdb::NmrOneD 38941 HMDB40191 #<Reference:0x000055ce2eea2098> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Herbs and Spices Unknown generic Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442