3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
50 49 0 0 0 0 0 0 0999 V2000
-8.3395 -0.6189 -0.0889 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2557 1.4196 -0.0722 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6764 -0.5200 0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9210 0.3699 0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3969 0.3179 0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2329 -0.4168 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8501 -0.5688 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5162 0.4175 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1278 0.2721 0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7909 -0.4177 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4094 -0.5644 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0736 0.4153 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7242 0.2245 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3454 -0.4060 -0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9880 -0.6308 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5902 0.4615 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2467 0.1957 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6021 0.0491 -0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7096 -1.1969 0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6734 -1.1439 -0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8726 1.0661 -0.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9285 0.9803 0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3920 0.9293 1.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3770 1.0074 -0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2502 -1.1570 0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2392 -0.9862 -0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8446 -1.2456 0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8360 -1.1931 -0.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4949 1.1801 -0.7127 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5370 0.9519 1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1469 0.8875 1.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1173 0.9645 -0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8092 -1.1880 0.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7681 -0.9429 -1.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3766 -1.1950 -0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4202 -1.2490 0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0317 1.2159 -0.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1171 0.9027 1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7441 0.8872 0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7281 0.8826 -0.8334 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3991 -1.2093 0.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3179 -0.8790 -1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0307 -1.2277 0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9663 -1.3068 -0.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5802 1.2572 -0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4883 -0.1437 -0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6620 0.9241 0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3877 -0.7107 -0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6560 0.6431 -1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7558 0.6813 0.7065 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 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 19 1 0 0 0 0
3 20 1 0 0 0 0
4 6 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 17 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
methyl pentadecanoate
4.2 InChI
InChI=1S/C16H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18-2/h3-15H2,1-2H3
4.3 InChIKey
XIUXKAZJZFLLDQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCCC(=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)
