1.0 2010-04-08 22:07:54 UTC 2015-07-20 22:17:53 UTC FDB008064 3-Hepten-2-one Flavouring ingredient (3E)-3-Hepten-2-one (e)-3-Hepten-2-one (e)-Hept-3-en-2-one 3-Hepten-2-one, (E)- Butylideneacetone FEMA 3400 Hept-3-en-2-one Methyl pentenyl ketone C7H12O 112.1696 112.088815006 (3E)-hept-3-en-2-one (3E)-hept-3-en-2-one 1119-44-4 CCC\C=C\C(C)=O InChI=1S/C7H12O/c1-3-4-5-6-7(2)8/h5-6H,3-4H2,1-2H3/b6-5+ JHHZQADGLDKIPM-AATRIKPKSA-N belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'. Enones Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aliphatic acyclic compounds Acryloyl compounds Hydrocarbon derivatives Ketones Organic oxides Acryloyl-group Aliphatic acyclic compound Enone Hydrocarbon derivative Ketone Organic oxide Oxygenated hydrocarbons logp 1.86 ALOGPS logs -1.76 ALOGPS solubility 1.93e+00 g/l ALOGPS logp 2.14 ChemAxon pka_strongest_acidic 19.85 ChemAxon pka_strongest_basic -4.6 ChemAxon iupac (3E)-hept-3-en-2-one ChemAxon average_mass 112.1696 ChemAxon mono_mass 112.088815006 ChemAxon smiles CCC\C=C\C(C)=O ChemAxon formula C7H12O ChemAxon inchi InChI=1S/C7H12O/c1-3-4-5-6-7(2)8/h5-6H,3-4H2,1-2H3/b6-5+ ChemAxon inchikey JHHZQADGLDKIPM-AATRIKPKSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 35.72 ChemAxon polarizability 13.62 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 25851 Specdb::CMs 175413 Specdb::MsIr 4506 Specdb::MsIr 4507 Specdb::MsMs 90111 Specdb::MsMs 90112 Specdb::MsMs 90113 Specdb::MsMs 153189 Specdb::MsMs 153190 Specdb::MsMs 153191 Specdb::MsMs 2742358 Specdb::MsMs 2742359 Specdb::MsMs 2742360 Specdb::MsMs 2939882 Specdb::MsMs 2939883 Specdb::MsMs 2939884 Specdb::NmrOneD 164069 Specdb::NmrOneD 164070 Specdb::NmrOneD 164071 Specdb::NmrOneD 164072 Specdb::NmrOneD 164073 Specdb::NmrOneD 164074 Specdb::NmrOneD 164075 Specdb::NmrOneD 164076 Specdb::NmrOneD 164077 Specdb::NmrOneD 164078 Specdb::NmrOneD 164079 Specdb::NmrOneD 164080 Specdb::NmrOneD 164081 Specdb::NmrOneD 164082 Specdb::NmrOneD 164083 Specdb::NmrOneD 164084 Specdb::NmrOneD 164085 Specdb::NmrOneD 164086 Specdb::NmrOneD 164087 Specdb::NmrOneD 164088 HMDB31486 #<Reference:0x000055ce307adc18> caraway grassy green