3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
44 43 0 1 0 0 0 0 0999 V2000
-7.9767 0.3312 -0.3589 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8007 -1.1938 0.8427 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9444 0.2246 0.6126 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6498 0.7814 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3962 -0.0081 0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1020 0.5942 -0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8024 -0.0966 0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4558 0.5863 -0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7558 -0.1075 0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2357 -1.2505 0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0512 0.5127 -0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1268 1.1251 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3154 -0.1868 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5145 -1.5363 -1.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5896 0.4564 -0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8264 -0.2324 0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8306 0.2793 1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7387 0.8051 -1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5223 1.8232 0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4699 -1.0387 0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3252 -0.0566 1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0492 1.6470 0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1580 0.5949 -1.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 -1.1393 -0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7545 -0.1214 1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4794 1.6277 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4072 0.6153 -1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7999 -0.1224 1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7145 -1.1563 -0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4126 -1.8876 0.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1122 -1.5723 0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0355 0.4848 -1.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0842 1.5703 -0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2480 1.2100 -0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0609 0.7402 0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9772 2.1361 0.6337 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3268 -0.1609 1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2848 -1.2454 -0.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4039 -1.0072 -1.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6920 -2.6075 -1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6663 -1.2545 -1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6027 0.3956 -1.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6322 1.5088 -0.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7690 -0.1248 -0.0031 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 10 1 0 0 0 0
3 12 1 0 0 0 0
3 17 1 0 0 0 0
4 5 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 7 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 14 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 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
11-methyltridecanoic acid
4.2 InChI
InChI=1S/C14H28O2/c1-3-13(2)11-9-7-5-4-6-8-10-12-14(15)16/h13H,3-12H2,1-2H3,(H,15,16)
4.3 InChIKey
JIPTZBYHWFNYFB-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(C)CCCCCCCCCC(=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)
