3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
31 31 0 0 0 0 0 0 0999 V2000
-1.9028 -1.7831 0.7006 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5277 1.4349 0.0393 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7839 -1.3328 0.0305 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9465 0.4163 0.5438 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8179 -0.9727 0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4350 0.6379 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5637 -0.7509 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1799 1.2216 0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4373 -1.5562 0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2463 1.0495 0.7217 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0955 1.4026 -0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5953 -2.1796 -0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3103 2.8443 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8183 1.1902 -1.7209 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1849 -1.6220 -1.3072 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0225 2.2956 0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5381 -2.6388 0.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5346 1.2408 1.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0408 1.8687 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5532 -1.6547 -0.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7921 -3.2537 -0.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0207 -1.9812 -1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9320 3.1830 1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6744 3.1652 -0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2852 3.3219 -0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6015 0.5606 -2.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8338 2.1537 -2.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8558 0.7163 -1.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2365 -0.7041 -1.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4915 -2.3312 -1.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1797 -2.0749 -1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 12 1 0 0 0 0
2 6 1 0 0 0 0
2 13 1 0 0 0 0
3 7 1 0 0 0 0
3 15 1 0 0 0 0
4 5 1 0 0 0 0
4 8 2 0 0 0 0
4 10 1 0 0 0 0
5 9 2 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
7 9 1 0 0 0 0
8 16 1 0 0 0 0
9 17 1 0 0 0 0
10 11 2 0 0 0 0
10 18 1 0 0 0 0
11 14 1 0 0 0 0
11 19 1 0 0 0 0
12 20 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1,2,4-trimethoxy-5-[(Z)-prop-1-enyl]benzene
4.2 InChI
InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3/b6-5-
4.3 InChIKey
RKFAZBXYICVSKP-WAYWQWQTSA-N
4.4 Canonical SMILES
CC=CC1=CC(=C(C=C1OC)OC)OC
4.5 Isomeric SMILES
C/C=C\C1=CC(=C(C=C1OC)OC)OC
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)
