71426838 -OEChem-03292410512D 58 58 0 1 0 0 0 0 0999 V2000 5.4641 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7320 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -5.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -4.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -4.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -5.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 0.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 1.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -2.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -3.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 -6.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -5.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 3.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 2.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -3.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -5.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -6.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 2.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 3.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -8.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 4.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 7.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 18 1 0 0 0 0 10 2 1 6 0 0 0 2 53 1 0 0 0 0 3 17 1 0 0 0 0 3 20 1 0 0 0 0 4 18 2 0 0 0 0 5 26 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 13 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 15 1 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 16 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 17 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 18 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 19 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 21 54 1 0 0 0 0 22 24 1 0 0 0 0 22 55 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 25 2 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 M END > 71426838 > 1 > 371 > 5 > 1 > 16 > AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIyDoAABgCIAijSiAACCAAkIAAIiAEGCMgNNjKENRqCeSCkwBELqYeK6LyOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA== > [(2S)-6-(3-formylphenoxy)-2-hydroxy-hexyl] octanoate > octanoic acid [(2S)-6-(3-formylphenoxy)-2-hydroxyhexyl] ester > [(2S)-6-(3-formylphenoxy)-2-hydroxyhexyl] octanoate > [(2S)-6-(3-formylphenoxy)-2-hydroxyhexyl] octanoate > [(2S)-6-(3-methanoylphenoxy)-2-oxidanyl-hexyl] octanoate > caprylic acid [(2S)-6-(3-formylphenoxy)-2-hydroxy-hexyl] ester > InChI=1S/C21H32O5/c1-2-3-4-5-6-13-21(24)26-17-19(23)11-7-8-14-25-20-12-9-10-18(15-20)16-22/h9-10,12,15-16,19,23H,2-8,11,13-14,17H2,1H3/t19-/m0/s1 > WZIYHIIMIPOTAJ-IBGZPJMESA-N > 4.7 > 364.22497412 > C21H32O5 > 364.5 > CCCCCCCC(=O)OCC(CCCCOC1=CC=CC(=C1)C=O)O > CCCCCCCC(=O)OC[C@H](CCCCOC1=CC=CC(=C1)C=O)O > 72.8 > 364.22497412 > 0 > 26 > 1 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 10 2 6 20 21 8 20 22 8 21 23 8 22 24 8 23 25 8 24 25 8 $$$$