3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
44 43 0 0 0 0 0 0 0999 V2000
7.0684 0.6288 0.0235 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9920 -1.4125 -0.0456 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6307 -0.2928 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9486 0.4881 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3534 0.5518 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1890 -0.4090 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9278 -0.2826 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4727 0.4252 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1714 0.6080 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7484 -0.4203 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4544 -0.2282 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0309 0.4087 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7131 0.6340 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2671 -0.4749 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9777 -0.1888 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3359 -0.0353 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6051 -0.9327 -0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6239 -0.9686 0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9662 1.1477 0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9805 1.1363 -0.9134 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3878 1.2170 0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3335 1.1955 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1786 -1.0720 -0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1670 -1.0464 0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9390 -0.8793 0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9412 -0.9852 -0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4642 1.1106 0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4934 1.0478 -0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1476 1.2192 -0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1698 1.2968 0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7356 -1.1393 -0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7487 -1.0071 0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4659 -0.8616 0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4565 -0.9079 -0.8462 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0474 0.9811 -0.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0555 1.1308 0.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7140 1.2583 -0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7301 1.2838 0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2866 -1.1890 -0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1731 0.1364 -0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2949 -1.0371 0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4550 -0.6241 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4300 -0.6719 0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1192 0.7267 0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 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 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 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 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 13 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 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
16 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
methyl tridecanoate
4.2 InChI
InChI=1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14(15)16-2/h3-13H2,1-2H3
4.3 InChIKey
JNDDPBOKWCBQSM-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCC(=O)OC
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)
