3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
35 34 0 0 0 0 0 0 0999 V2000
-5.1846 -0.6846 -0.0235 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1187 1.3636 0.0234 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2117 -0.4909 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9163 0.3240 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4399 0.4217 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3133 -0.5859 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7664 -0.3429 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6069 0.2277 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9930 0.5688 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8325 -0.6777 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2834 -0.2355 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0987 0.1396 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4559 -0.0280 -0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2446 -1.1294 0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2339 -1.1529 -0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8868 0.9739 0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8966 0.9756 -0.8471 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4209 1.0755 0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3885 1.0751 -0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2729 -1.2505 -0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3042 -1.2227 0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7797 -1.0100 -0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8240 -0.9833 0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6222 0.8532 -0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6330 0.9107 0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9725 1.1715 -0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9718 1.2636 0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8244 -1.3006 0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8363 -1.3231 -0.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3471 -0.8218 0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1484 0.4340 -0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3484 -0.9225 -0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5450 0.5939 -0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5873 0.5746 0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2345 -0.7951 -0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 12 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 6 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 7 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
methyl decanoate
4.2 InChI
InChI=1S/C11H22O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-10H2,1-2H3
4.3 InChIKey
YRHYCMZPEVDGFQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCC(=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)
