3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
21 20 0 1 0 0 0 0 0999 V2000
0.5740 0.4640 0.2496 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1396 0.3650 -0.4042 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4807 -0.8196 0.0182 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1958 -0.7106 0.5017 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6385 -0.2920 0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0880 -1.6367 -0.7002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9049 0.2599 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4799 0.7965 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5822 1.5735 -0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1837 -1.2077 1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2581 -1.1661 0.9863 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6744 0.4073 1.5990 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8321 -2.2270 -0.6993 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9049 -2.3674 -0.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1212 -1.0836 -1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8135 1.2893 -1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5416 1.5144 0.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1349 -0.0583 -0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4758 2.2172 0.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1511 2.0511 -1.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6475 1.4039 -0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 7 1 0 0 0 0
2 5 1 0 0 0 0
2 8 1 0 0 0 0
3 7 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 9 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-methoxypropan-2-yl acetate
4.2 InChI
InChI=1S/C6H12O3/c1-5(4-8-3)9-6(2)7/h5H,4H2,1-3H3
4.3 InChIKey
LLHKCFNBLRBOGN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(COC)OC(=O)C
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)