3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
23 24 0 0 0 0 0 0 0999 V2000
-3.2866 -1.5436 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8456 -0.5676 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1903 0.8050 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5112 0.0368 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5100 -0.9350 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1696 1.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1721 1.3866 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8664 -1.5320 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5457 1.1727 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2078 -1.1488 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5469 0.2010 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9101 -0.3604 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9823 0.7158 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7753 -1.9910 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4123 2.8304 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9150 2.1777 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6250 -2.5930 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8339 2.2219 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9877 -1.9048 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5915 0.4987 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9095 1.3282 0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9685 0.2396 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9085 1.3273 -0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 8 2 0 0 0 0
3 6 1 0 0 0 0
3 9 2 0 0 0 0
4 5 2 0 0 0 0
4 7 1 0 0 0 0
4 12 1 0 0 0 0
5 14 1 0 0 0 0
6 7 2 0 0 0 0
6 15 1 0 0 0 0
7 16 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
10 11 2 0 0 0 0
10 19 1 0 0 0 0
11 20 1 0 0 0 0
12 13 1 0 0 0 0
13 21 1 0 0 0 0
13 22 1 0 0 0 0
13 23 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-naphthalen-2-ylethanone
4.2 InChI
InChI=1S/C12H10O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-8H,1H3
4.3 InChIKey
XSAYZAUNJMRRIR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)C1=CC2=CC=CC=C2C=C1
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)