3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
47 46 0 1 0 0 0 0 0999 V2000
-8.5375 0.8555 0.3183 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6362 -1.0356 -0.5567 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2047 -1.0245 -0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5970 -0.4322 0.0291 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0149 -0.1615 0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6877 -0.8114 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4592 0.0240 0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1002 -0.6150 -0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0857 0.2896 0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4436 -0.3541 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8418 0.8798 -0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6296 0.5422 0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8116 -0.2637 1.5356 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9622 -0.1493 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2380 1.4506 -0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1675 0.7340 0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4928 0.0714 -0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1255 -2.0083 0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1381 -1.2064 -1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3343 -1.1670 -0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0292 -0.0174 1.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0717 0.8290 -0.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6086 -1.7950 0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6788 -0.9854 -1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5021 0.2503 1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5216 0.9878 -0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0591 -0.8729 -1.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0140 -1.5557 0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0006 1.2269 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0393 0.5538 1.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4943 -0.6052 -1.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5208 -1.2988 0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6945 0.7003 -1.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1171 1.6451 -0.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5643 1.4828 -0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5851 0.7950 1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8661 -0.0816 1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2306 0.5736 1.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5179 -1.1710 2.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9928 -0.4282 -1.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0314 -1.0845 0.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0068 0.7064 -0.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3823 1.7959 0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3928 2.3111 -1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1135 1.6595 -0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1544 0.9880 1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4005 0.4273 0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 47 1 0 0 0 0
2 17 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
4 20 1 0 0 0 0
5 6 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 7 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 15 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 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
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 17 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
12-methyltetradecanoic acid
4.2 InChI
InChI=1S/C15H30O2/c1-3-14(2)12-10-8-6-4-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)
4.3 InChIKey
XKLJLHAPJBUBNL-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(C)CCCCCCCCCCC(=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)
