3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
16 15 0 0 0 0 0 0 0999 V2000
-1.7795 0.4980 0.0079 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0153 0.2574 0.0036 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6257 0.3789 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6792 -0.4017 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8378 -0.5378 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0202 -0.1948 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6618 1.0611 0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6605 1.0377 -0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7256 -1.0367 0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7372 -1.0422 -0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8424 -1.1678 0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8520 -1.1789 -0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8266 0.5433 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1150 -0.8262 0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1130 -0.8019 -0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7719 -0.3534 0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 6 1 0 0 0 0
2 5 1 0 0 0 0
2 16 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 9 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
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-methoxypropan-1-ol
4.2 InChI
InChI=1S/C4H10O2/c1-6-4-2-3-5/h5H,2-4H2,1H3
4.3 InChIKey
JDFDHBSESGTDAL-UHFFFAOYSA-N
4.4 Canonical SMILES
COCCCO
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)