3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
42 42 0 0 0 0 0 0 0999 V2000
-0.3068 -0.5308 0.1473 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3826 -2.5117 0.6148 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8413 2.8574 0.5853 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0681 -1.0954 -0.9498 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1290 1.6086 -0.3533 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5387 0.2958 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9564 -0.2754 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4444 -0.7543 0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0494 0.7588 -0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0532 -0.1357 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4383 0.1194 -0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9567 -1.1634 0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5269 1.1336 -0.4822 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3988 -1.3231 0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6510 -0.5467 0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7754 -1.1949 -0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6517 0.7990 0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8285 1.5284 0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9522 -0.4655 -0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9786 0.8961 -0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4235 1.0927 0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4076 0.7620 -1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1056 -0.7037 1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0536 -1.1014 -0.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5579 -1.2092 1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5608 -1.5556 -0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8808 1.2125 -1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9902 1.5641 0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9245 0.3060 -0.9435 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9372 0.6912 0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6218 -0.3142 0.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4920 -0.6987 -0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0438 -1.5724 1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0421 -1.9812 -0.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5213 1.9515 0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3904 1.5605 -1.4809 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5111 0.6558 -0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7521 -2.2549 -0.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7660 1.2991 0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9586 3.1219 0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8624 -2.0335 -1.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9588 2.5313 -0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 14 2 0 0 0 0
3 18 1 0 0 0 0
3 40 1 0 0 0 0
4 19 1 0 0 0 0
4 41 1 0 0 0 0
5 20 1 0 0 0 0
5 42 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
16 38 1 0 0 0 0
17 18 2 0 0 0 0
17 39 1 0 0 0 0
18 20 1 0 0 0 0
19 20 2 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
octyl 3,4,5-trihydroxybenzoate
4.2 InChI
InChI=1S/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3
4.3 InChIKey
NRPKURNSADTHLJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O
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)
