3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
32 31 0 0 0 0 0 0 0999 V2000
-4.6012 0.6626 -0.0356 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5345 -1.3838 0.0331 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5344 -0.2767 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8523 0.5034 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2956 0.6218 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0906 -0.3940 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9913 -0.2102 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3762 0.4316 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2467 0.6576 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6103 -0.4563 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5146 -0.1598 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8712 0.0038 -0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5202 -0.9454 0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4933 -0.9157 -0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8611 1.1858 -0.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8992 1.1283 0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3224 1.2535 0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3049 1.2901 -0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0743 -0.9829 -0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0662 -1.1035 0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0014 -0.8719 0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0002 -0.8617 -0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3845 1.0356 0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4172 1.1256 -0.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2617 1.2827 0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2442 1.3064 -0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6495 -1.0532 -0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6158 -1.1393 0.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5173 0.1544 0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9514 -0.6236 -0.9584 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6507 0.7695 -0.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0095 -0.5935 0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 11 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 6 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 7 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
methyl nonanoate
4.2 InChI
InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-9H2,1-2H3
4.3 InChIKey
IJXHLVMUNBOGRR-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCC(=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)
