3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
58 58 0 0 0 0 0 0 0999 V2000
-6.0356 3.0993 -1.1096 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8056 -0.5512 -0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1429 -0.9408 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6524 -1.3600 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2924 -0.1086 -0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6890 -0.9473 -0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6242 -0.4772 0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8349 -1.7835 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8076 0.3434 -0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2100 -1.4040 -0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1265 0.0274 0.4255 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4131 -2.2050 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2744 0.8654 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7795 -1.7571 -0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5858 0.5802 0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2464 -0.3952 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7217 1.4346 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9205 0.7362 -0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0043 -0.2673 1.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3528 1.9955 -0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4365 0.9918 1.5322 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1108 2.1233 0.7843 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8493 -0.7139 -1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6229 0.5186 -0.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3366 -2.0062 -0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0909 -0.7950 1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8253 -2.4284 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6212 -1.2130 1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0903 0.9576 -0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3611 -0.2677 -1.5031 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6550 -1.0712 -1.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8738 0.1150 -0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5411 -0.3330 1.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8281 -1.5428 0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8519 -1.6780 1.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6499 -2.8440 -0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9203 0.1634 -1.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5827 1.4106 -0.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1844 -1.4863 -1.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3675 -0.3430 -0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0196 0.2249 1.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3574 -1.0387 0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4245 -2.1600 1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2648 -3.2584 -0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0296 1.9308 -0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3943 0.6507 -1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7661 -1.7906 -1.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5317 -2.4995 -0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8485 -0.4787 0.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4658 0.7789 1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5040 2.5004 0.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8890 1.2384 -1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6499 1.2136 0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3320 0.6366 -1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2627 -1.1410 1.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0262 1.0914 2.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4503 3.1015 1.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5079 2.8273 -1.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 58 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 23 1 0 0 0 0
2 24 1 0 0 0 0
3 5 1 0 0 0 0
3 25 1 0 0 0 0
3 26 1 0 0 0 0
4 6 1 0 0 0 0
4 27 1 0 0 0 0
4 28 1 0 0 0 0
5 7 1 0 0 0 0
5 29 1 0 0 0 0
5 30 1 0 0 0 0
6 8 1 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 9 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 10 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 11 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 12 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 13 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 14 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 15 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 16 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 17 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
18 20 1 0 0 0 0
18 54 1 0 0 0 0
19 21 2 0 0 0 0
19 55 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-pentadecylphenol
4.2 InChI
InChI=1S/C21H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h15,17-19,22H,2-14,16H2,1H3
4.3 InChIKey
PTFIPECGHSYQNR-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCCCC1=CC(=CC=C1)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)
