1.0 2010-04-08 22:07:54 UTC 2019-11-26 03:02:01 UTC FDB008066 2-Hepten-4-one Flavouring ingredient (2E)-2-hepten-4-one (E)-2-Hepten-4-one 2-Hepten-4-one, (2E)- 2-Hepten-4-one, (E)- FEMA 3399 Propenyl propyl ketone C7H12O 112.1696 112.088815006 (2E)-hept-2-en-4-one (2E)-hept-2-en-4-one 4643-25-8 CCCC(=O)\C=C\C InChI=1S/C7H12O/c1-3-5-7(8)6-4-2/h3,5H,4,6H2,1-2H3/b5-3+ TXVAOITYBBWKMG-HWKANZROSA-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 logp 1.98 ALOGPS logs -1.53 ALOGPS solubility 3.32e+00 g/l ALOGPS logp 2.39 ChemAxon pka_strongest_basic -4.5 ChemAxon iupac (2E)-hept-2-en-4-one ChemAxon average_mass 112.1696 ChemAxon mono_mass 112.088815006 ChemAxon smiles CCCC(=O)\C=C\C ChemAxon formula C7H12O ChemAxon inchi InChI=1S/C7H12O/c1-3-5-7(8)6-4-2/h3,5H,4,6H2,1-2H3/b5-3+ ChemAxon inchikey TXVAOITYBBWKMG-HWKANZROSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 35.74 ChemAxon polarizability 13.44 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 4510 Specdb::MsIr 4511 Specdb::CMs 23660 Specdb::CMs 168814 Specdb::MsMs 77880 Specdb::MsMs 77881 Specdb::MsMs 77882 Specdb::MsMs 138111 Specdb::MsMs 138112 Specdb::MsMs 138113 Specdb::MsMs 2371612 Specdb::MsMs 2371613 Specdb::MsMs 2371614 Specdb::MsMs 2564505 Specdb::MsMs 2564506 Specdb::MsMs 2564507 Specdb::NmrOneD 164109 Specdb::NmrOneD 164110 Specdb::NmrOneD 164111 Specdb::NmrOneD 164112 Specdb::NmrOneD 164113 Specdb::NmrOneD 164114 Specdb::NmrOneD 164115 Specdb::NmrOneD 164116 Specdb::NmrOneD 164117 Specdb::NmrOneD 164118 Specdb::NmrOneD 164119 Specdb::NmrOneD 164120 Specdb::NmrOneD 164121 Specdb::NmrOneD 164122 Specdb::NmrOneD 164123 Specdb::NmrOneD 164124 Specdb::NmrOneD 164125 Specdb::NmrOneD 164126 Specdb::NmrOneD 164127 Specdb::NmrOneD 164128 HMDB31488 #<Reference:0x000055ce31bced78> Asparagus Type 1 specific Asparagus officinalis 4686 ethereal