1.0 2010-04-08 22:09:56 UTC 2019-11-26 03:05:54 UTC FDB011993 2-Heptenal Isolated from soya bean oil (Glycine max). Flavouring constituent of many foods. 2-Heptenal is found in pulses. 2-Hept-enal 3-Butylacrolein alpha-Heptenal beta-Butylacrolein Butylacrolein FEMA 3165 C7H12O 112.1696 112.088815006 (2E)-hept-2-enal 2-heptenal, (2E)- 2463-63-0 CCCC\C=C\C=O InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3/b6-5+ NDFKTBCGKNOHPJ-AATRIKPKSA-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 Enals Hydrocarbon derivatives Organic oxides Aliphatic acyclic compound Alpha,beta-unsaturated aldehyde Enal Hydrocarbon derivative Medium-chain aldehyde Organic oxide Fatty aldehydes logp 2.30 ALOGPS logs -1.99 ALOGPS solubility 1.14e+00 g/l ALOGPS logp 2.09 ChemAxon pka_strongest_basic -4.2 ChemAxon iupac (2E)-hept-2-enal ChemAxon average_mass 112.1696 ChemAxon mono_mass 112.088815006 ChemAxon smiles CCCC\C=C\C=O ChemAxon formula C7H12O ChemAxon inchi InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3/b6-5+ ChemAxon inchikey NDFKTBCGKNOHPJ-AATRIKPKSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 35.84 ChemAxon polarizability 13.59 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::EiMs 1694 Specdb::MsIr 6283 Specdb::MsIr 6284 Specdb::CMs 3331 Specdb::CMs 29218 Specdb::CMs 101410 Specdb::CMs 155411 Specdb::MsMs 72609 Specdb::MsMs 72610 Specdb::MsMs 72611 Specdb::MsMs 131580 Specdb::MsMs 131581 Specdb::MsMs 131582 Specdb::MsMs 2733090 Specdb::MsMs 2733091 Specdb::MsMs 2733092 Specdb::MsMs 2972385 Specdb::MsMs 2972386 Specdb::MsMs 2972387 Specdb::NmrOneD 3854 Specdb::NmrOneD 123118 Specdb::NmrOneD 123119 Specdb::NmrOneD 123120 Specdb::NmrOneD 123121 Specdb::NmrOneD 123122 Specdb::NmrOneD 123123 Specdb::NmrOneD 123124 Specdb::NmrOneD 123125 Specdb::NmrOneD 123126 Specdb::NmrOneD 123127 Specdb::NmrOneD 123128 Specdb::NmrOneD 123129 Specdb::NmrOneD 123130 Specdb::NmrOneD 123131 Specdb::NmrOneD 123132 Specdb::NmrOneD 123133 Specdb::NmrOneD 123134 Specdb::NmrOneD 123135 Specdb::NmrOneD 123136 Specdb::NmrOneD 123137 HMDB33827 #<Reference:0x000055ce32b35c08> Asparagus Type 1 specific Asparagus officinalis 4686 Cauliflower Type 1 specific Brassica oleracea var. botrytis 3715 Green bean Type 1 specific Phaseolus vulgaris 3885 Pulses Unknown generic Tortilla chip Type 2 specific fatty green