3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
41 40 0 0 0 0 0 0 0999 V2000
-7.6096 0.6217 0.1414 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5996 -1.4141 0.0320 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0890 -0.3559 -0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3663 0.4859 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1587 0.5279 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6162 -0.3973 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4688 -0.2650 -0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8907 0.4453 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7173 0.6200 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1742 -0.3908 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9935 -0.2276 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4812 0.3992 0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2618 0.6255 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7200 -0.4802 0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5283 -0.1946 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0729 -0.9527 -1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0787 -1.0582 0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3861 1.1739 -0.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3674 1.0988 0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1486 1.2242 -0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1270 1.1385 0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6297 -0.9973 -1.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5876 -1.0968 0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4956 -0.8909 -0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4837 -0.9467 0.7774 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9245 1.1363 -0.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8611 1.0619 0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6798 1.2759 0.8305 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7345 1.2645 -0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1237 -1.0921 0.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2043 -1.0040 -0.9117 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9772 -0.8644 0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0169 -0.9043 -0.8612 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4513 1.0317 0.9948 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5639 1.0721 -0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2917 1.2477 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2524 1.2789 0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8018 -1.1032 -0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6878 -1.1384 1.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6214 0.1366 0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4483 0.1145 0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 41 1 0 0 0 0
2 15 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 6 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 10 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 12 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 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
tridecanoic acid
4.2 InChI
InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)
4.3 InChIKey
SZHOJFHSIKHZHA-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCC(=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)
