3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
43 43 0 0 0 0 0 0 0999 V2000
4.2040 2.3590 1.0215 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.8315 -1.6211 1.1348 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.7045 0.0241 -0.4530 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7887 0.5798 -0.9513 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4982 1.9688 -0.7695 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9187 0.2741 0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5543 -0.4152 0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1099 -0.6437 0.6843 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4014 0.5537 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0702 -0.1878 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4186 0.1314 0.8399 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2651 -1.7062 -0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9101 0.7717 -0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4383 0.7521 -0.6553 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6197 -0.1798 -0.7172 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9680 0.0840 -0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7234 0.8085 0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4067 -1.1680 -0.8809 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9174 0.2809 0.9634 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6008 -1.6955 -0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3562 -0.9711 0.5324 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1253 0.8086 -0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8495 1.0437 1.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5797 -1.1489 -0.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3548 -0.9697 1.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9039 -1.1529 1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3475 1.2895 0.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5949 1.1072 -0.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1068 -0.9141 -0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8839 -0.7729 0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3297 0.8829 1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2418 -0.5399 1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6865 0.6476 -0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4142 -2.3936 -0.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1591 -2.3141 -0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3619 -1.2506 -1.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0585 1.3270 -1.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8435 1.4817 0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4729 -0.8795 -1.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6795 -0.7167 0.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8340 -1.7405 -1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5078 0.8451 1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9316 -2.6713 -0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 21 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 14 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 41 1 0 0 0 0
19 21 2 0 0 0 0
19 42 1 0 0 0 0
20 21 1 0 0 0 0
20 43 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
6-methylheptyl 2-(2,4-dichlorophenoxy)acetate
4.2 InChI
InChI=1S/C16H22Cl2O3/c1-12(2)6-4-3-5-9-20-16(19)11-21-15-8-7-13(17)10-14(15)18/h7-8,10,12H,3-6,9,11H2,1-2H3
4.3 InChIKey
BBPLSOGERZQYQC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CCCCCOC(=O)COC1=C(C=C(C=C1)Cl)Cl
4.5 Isomeric SMILES
-
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
