Mrv1718007021810382D 15 15 0 0 0 0 999 V2000 1.7830 0.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7788 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4936 -0.8259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2124 -0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2166 0.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5019 0.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0681 0.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3534 0.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3573 0.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 0.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7870 0.8191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5018 0.4077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2166 0.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -0.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3566 -0.8280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7 8 2 0 0 0 0 2 3 2 0 0 0 0 8 9 1 0 0 0 0 3 4 1 0 0 0 0 9 10 1 0 0 0 0 4 5 2 0 0 0 0 10 11 1 0 0 0 0 5 6 1 0 0 0 0 11 12 1 0 0 0 0 6 1 2 0 0 0 0 12 13 1 0 0 0 0 8 14 1 0 0 0 0 1 2 1 0 0 0 0 14 15 2 0 0 0 0 7 1 1 0 0 0 0 M END > DB14175 > drugbank > CCCCC\C(C=O)=C\C1=CC=CC=C1 > InChI=1S/C14H18O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11-12H,2-3,5,10H2,1H3/b14-11- > HMKKIXGYKWDQSV-KAMYIIQDSA-N > C14H18O > 202.2921 > 202.135765198 > 1 > 33 > 24.626814872601543 > 1 > 0 > 0 > 1 > (2Z)-2-(phenylmethylidene)heptanal > 3.93 > 4.151295157 > -4.47 > 0 > 1 > 0 > -4.494005820133316 > 17.07 > 64.89559999999999 > 6 > 1 > 6.90e-03 g/l > amyl cinnamic aldehyde > 1 > DB14175 > approved; experimental > alpha-Amyl cinnamaldehyde > 2-(Phenylmethylene)heptanal; 2-Pentylcinnamaldehyde; alpha-Amyl cinnamaldehyde; alpha-Amylcinnamaldehyde; alpha-Pentyl-beta-phenylacrolein; Amyl cinnamal; Flomine; Jasminal; Jasminaldehyde; Jasmine aldehyde > T.R.U.E. Test Thin-Layer Rapid Use Patch Test $$$$