3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
38 37 0 0 0 0 0 0 0999 V2000
-5.8358 0.6494 -0.0083 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7712 -1.3991 -0.0443 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6162 0.5634 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8528 -0.3387 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3298 -0.2619 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1735 0.4352 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9410 0.5934 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4481 -0.4132 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2302 -0.2342 0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7324 0.4161 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4812 0.6392 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9635 -0.4679 0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7500 -0.1755 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1071 -0.0061 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6077 1.1594 -0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6617 1.2655 0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8091 -1.0330 -0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8420 -0.9506 0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3556 -0.8783 0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2858 -0.9528 -0.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1845 1.0435 -0.9919 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1994 1.1409 0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9211 1.2529 0.9478 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9444 1.2421 -0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4507 -1.0952 -0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4259 -1.0400 0.8594 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2515 -0.8590 0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2283 -0.9212 -0.7665 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7956 0.9966 -0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7161 1.1311 0.7852 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4539 1.2723 -0.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5171 1.2799 0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9440 -1.0335 1.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0246 -1.1792 -0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8712 0.1435 0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8858 0.7612 -0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2360 -0.6436 0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1985 -0.5924 -0.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 13 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 6 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
methyl undecanoate
4.2 InChI
InChI=1S/C12H24O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h3-11H2,1-2H3
4.3 InChIKey
XPQPWPZFBULGKT-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCC(=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)
