1.0 2010-04-08 22:07:57 UTC 2020-02-24 19:10:50 UTC FDB008160 5-Methyl-2-hexanone Volatile component in fruit pulp of papaya (Carica papaya), black tea aroma and in cooked beef and egg aroma. 5-Methyl-2-hexanone is found in many foods, some of which are eggs, animal foods, fruits, and tea. (CH3)2CHCH2CH2COCH3 2-Hexanone-5-methyl 2-Hexanone, 5-methyl- 2-Methyl-5-Hexanone 5-Methylhexan-2-one 5-Methylhexan-2-one [UN2302] [Flammable liquid] Isoamyl methyl ketone Isobutylacetone Isopentyl methyl ketone Ketone, methyl isoamyl Methyl isoamyl ketone Methyl isopentyl ketone MIAK C7H14O 114.1855 114.10446507 5-methylhexan-2-one 5-methyl-2-hexanone 110-12-3 CC(C)CCC(C)=O InChI=1S/C7H14O/c1-6(2)4-5-7(3)8/h6H,4-5H2,1-3H3 FFWSICBKRCICMR-UHFFFAOYSA-N belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Ketones Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aliphatic acyclic compounds Hydrocarbon derivatives Organic oxides Aliphatic acyclic compound Hydrocarbon derivative Ketone Organic oxide Oxygenated hydrocarbons Liquid logp 1.88 ALOGPS logs -1.57 ALOGPS solubility 3.10e+00 g/l ALOGPS melting_point -74 oC logp 1.98 ChemAxon pka_strongest_acidic 19.64 ChemAxon pka_strongest_basic -7.3 ChemAxon iupac 5-methylhexan-2-one ChemAxon average_mass 114.1855 ChemAxon mono_mass 114.10446507 ChemAxon smiles CC(C)CCC(C)=O ChemAxon formula C7H14O ChemAxon inchi InChI=1S/C7H14O/c1-6(2)4-5-7(3)8/h6H,4-5H2,1-3H3 ChemAxon inchikey FFWSICBKRCICMR-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 34.57 ChemAxon polarizability 14.12 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::EiMs 263 Specdb::MsIr 4614 Specdb::MsIr 4615 Specdb::NmrOneD 2139 Specdb::NmrOneD 2827 Specdb::NmrOneD 111298 Specdb::NmrOneD 111299 Specdb::NmrOneD 111300 Specdb::NmrOneD 111301 Specdb::NmrOneD 111302 Specdb::NmrOneD 111303 Specdb::NmrOneD 111304 Specdb::NmrOneD 111305 Specdb::NmrOneD 111306 Specdb::NmrOneD 111307 Specdb::NmrOneD 111308 Specdb::NmrOneD 111309 Specdb::NmrOneD 111310 Specdb::NmrOneD 111311 Specdb::NmrOneD 111312 Specdb::NmrOneD 111313 Specdb::NmrOneD 111314 Specdb::NmrOneD 111315 Specdb::NmrOneD 111316 Specdb::NmrOneD 111317 Specdb::MsMs 72069 Specdb::MsMs 72070 Specdb::MsMs 72071 Specdb::MsMs 130878 Specdb::MsMs 130879 Specdb::MsMs 130880 Specdb::MsMs 2668786 Specdb::MsMs 2668787 Specdb::MsMs 2668788 Specdb::MsMs 3013550 Specdb::MsMs 3013551 Specdb::MsMs 3013552 Specdb::CMs 20630 Specdb::CMs 26810 Specdb::CMs 27140 Specdb::CMs 29180 Specdb::CMs 29633 Specdb::CMs 100858 Specdb::CMs 100859 Specdb::CMs 100860 Specdb::CMs 100861 Specdb::CMs 131145 Specdb::CMs 138879 HMDB31549 #<Reference:0x000055ce3244abf0> Black tea Type 1 Eggs Unknown generic Fruits Unknown generic Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442