3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
47 48 0 1 0 0 0 0 0999 V2000
2.8439 0.7259 0.0835 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0915 -1.9429 -0.2892 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5592 2.2491 -0.2972 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6631 -1.0715 1.7979 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5330 2.9300 1.6114 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4658 -1.5769 -0.1737 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7637 2.8638 0.1578 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6293 -0.1596 -0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9425 2.0641 -0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3073 -2.5694 -0.9616 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7966 4.3035 -0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3031 -1.6291 0.7729 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5127 2.3601 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0962 -2.0617 0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6965 1.6810 -0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0745 -1.8361 1.4979 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9084 1.6736 0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4330 -2.6933 -0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5973 1.0506 -1.2937 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3892 -2.2423 1.2693 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0206 1.0358 0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7477 -3.0993 -0.8965 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7097 0.4129 -1.8429 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7258 -2.8738 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9214 0.4055 -1.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7852 -1.6209 0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8158 2.8360 1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6806 0.1478 -0.6673 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2783 -0.1131 -1.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9126 2.0771 -1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8945 2.4919 -0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0074 -2.5887 -2.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3720 -2.3245 -0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1598 -3.5837 -0.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7135 4.3484 -1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9506 4.8706 0.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7217 4.8041 -0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8334 -1.3435 2.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0063 2.1577 1.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2954 -2.8876 -1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6737 1.0294 -1.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1513 -2.0646 2.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9637 1.0284 0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0110 -3.5896 -1.8293 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6325 -0.0798 -2.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7498 -3.1881 -0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7868 -0.0928 -1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 6 1 0 0 0 0
2 12 1 0 0 0 0
3 7 1 0 0 0 0
3 13 1 0 0 0 0
4 12 2 0 0 0 0
5 13 2 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
16 38 1 0 0 0 0
17 21 1 0 0 0 0
17 39 1 0 0 0 0
18 22 2 0 0 0 0
18 40 1 0 0 0 0
19 23 2 0 0 0 0
19 41 1 0 0 0 0
20 24 2 0 0 0 0
20 42 1 0 0 0 0
21 25 2 0 0 0 0
21 43 1 0 0 0 0
22 24 1 0 0 0 0
22 44 1 0 0 0 0
23 25 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-(2-benzoyloxypropoxy)propan-2-yl benzoate
4.2 InChI
InChI=1S/C20H22O5/c1-15(24-19(21)17-9-5-3-6-10-17)13-23-14-16(2)25-20(22)18-11-7-4-8-12-18/h3-12,15-16H,13-14H2,1-2H3
4.3 InChIKey
IZYUWBATGXUSIK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(COCC(C)OC(=O)C1=CC=CC=C1)OC(=O)C2=CC=CC=C2
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)
