3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
51 50 0 1 0 0 0 0 0999 V2000
5.8360 -1.1253 1.3145 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8754 2.3290 -0.2521 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4184 0.1717 0.2157 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6965 -0.7505 -0.4047 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8757 0.0026 0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6676 -0.2644 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2397 -0.4898 -0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8910 -0.9435 -0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4565 0.2836 0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2206 -0.4785 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8242 -0.2479 -0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4076 -1.1642 -0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9988 0.5920 0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7810 -0.7526 -0.0627 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.3342 0.0036 -0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5139 0.8200 0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1049 0.7354 -0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8406 0.2566 -0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5776 1.0222 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7329 -0.6420 -1.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7957 -1.8214 -0.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8357 -0.0927 1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7782 1.0711 -0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7052 -0.4044 1.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7432 0.8164 -0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2521 -0.4560 -1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3512 -1.5457 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8890 -0.7513 -1.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7984 -2.0291 -0.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4214 0.2936 1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3643 1.3291 -0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2308 -0.6968 1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3020 0.6087 -0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8538 -0.2879 -1.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9337 -1.2796 0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2922 -2.2494 -0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3776 -0.9529 -1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9004 1.6204 -0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9727 0.6351 1.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5421 -1.3427 -0.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4214 -1.0325 0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3637 -0.0218 -1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5027 0.8265 1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4242 1.8610 0.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5864 1.3066 0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7988 1.0977 -1.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8967 0.2681 -1.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9762 -0.7749 0.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6707 0.8546 0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6803 -2.0838 1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8367 2.5038 -0.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 50 1 0 0 0 0
2 19 1 0 0 0 0
2 51 1 0 0 0 0
3 19 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 17 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 19 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-hydroxyhexadecanoic acid
4.2 InChI
InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)
4.3 InChIKey
CBWALJHXHCJYTE-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCC(CC(=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)
