22595547 -OEChem-03192403522D 28 27 0 1 0 0 0 0 0999 V2000 7.1962 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -1.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 -0.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -2.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 7 11 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 M CHG 1 1 -1 M END > 22595547 > 1 > 113 > 2 > 0 > 4 > AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQCAgAACCAAAAAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGIyFAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > 2-ethyl-5-methyl-hexanoate > 2-ethyl-5-methylhexanoate > 2-ethyl-5-methylhexanoate > 2-ethyl-5-methylhexanoate > 2-ethyl-5-methyl-hexanoate > 2-ethyl-5-methyl-hexanoate > InChI=1S/C9H18O2/c1-4-8(9(10)11)6-5-7(2)3/h7-8H,4-6H2,1-3H3,(H,10,11)/p-1 > MAQIPNRKAZZHBJ-UHFFFAOYSA-M > 3.7 > 157.122854781 > C9H17O2- > 157.23 > CCC(CCC(C)C)C(=O)[O-] > CCC(CCC(C)C)C(=O)[O-] > 40.1 > 157.122854781 > -1 > 11 > 0 > 1 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 5 7 3 $$$$