3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
44 43 0 0 0 0 0 0 0999 V2000
8.1138 -0.7174 0.0161 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1268 1.2450 -0.5573 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9051 -0.3131 0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1700 0.5381 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5760 0.4413 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4631 -0.2532 0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6494 -0.4470 0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7291 0.5976 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0659 -0.1566 0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9482 0.3367 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2066 -0.5159 0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5054 0.2494 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1503 -1.2510 -0.8784 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2758 0.7714 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7483 -0.6191 0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0368 0.0939 -0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9216 -1.1116 -0.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9402 -0.8103 1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1361 1.3644 0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1744 0.9895 -0.9913 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5676 1.2609 0.7844 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5152 0.9017 -0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4600 -0.7046 1.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4687 -1.0766 -0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6231 -0.8588 1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6208 -1.2952 -0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6970 1.0961 -0.9228 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7042 1.3985 0.8054 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1005 -0.6345 1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9782 1.1830 0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9557 0.7595 -0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2261 -0.9011 1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1550 -1.3869 -0.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5627 1.1278 0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4880 0.6288 -1.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9922 -0.8441 -1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1360 -1.7294 -0.8627 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4153 -2.0424 -0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3054 1.2634 -0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2394 1.5498 0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2100 0.2150 0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6791 -1.5094 -0.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8067 -0.9359 1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9524 -0.2647 -0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 44 1 0 0 0 0
2 16 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 10 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 13 1 0 0 0 0
9 14 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 15 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
12-methyltridecanoic acid
4.2 InChI
InChI=1S/C14H28O2/c1-13(2)11-9-7-5-3-4-6-8-10-12-14(15)16/h13H,3-12H2,1-2H3,(H,15,16)
4.3 InChIKey
YYVJAABUJYRQJO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(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)
