3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
42 41 0 0 0 0 0 0 0999 V2000
-4.6889 3.4410 -0.1380 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.0237 -1.3870 1.6168 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1494 -1.2163 -0.3983 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6890 -1.3993 -1.4317 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3174 -0.3453 -0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0046 -0.0766 0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5464 0.2161 0.2953 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2276 -0.6132 -0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8640 -0.1041 -0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4996 -0.3823 0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0982 0.3936 0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0979 -0.6781 0.3841 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7489 -0.8736 -0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4161 0.0214 -0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3894 0.8118 0.6569 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6475 0.4495 0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3799 1.7423 -0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4384 -1.4277 -0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2600 0.0907 -1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8920 1.0041 0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0615 -0.5316 1.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4440 1.3036 0.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5824 -0.1939 1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1040 -1.6859 -0.6064 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3159 -0.1231 -1.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8493 0.3407 -1.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9419 -1.1899 -0.5554 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4261 -0.9090 1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6076 0.6888 0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0904 -0.0275 1.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0417 1.4835 0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4497 0.4791 -1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4549 -1.0645 -0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3786 0.8832 1.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6837 1.1934 1.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6665 -0.0237 1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6628 1.5351 0.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5579 0.1609 -0.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4109 1.7135 -1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1462 1.4400 -1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2758 -0.7942 2.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8527 -2.0755 -0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 12 1 0 0 0 0
2 41 1 0 0 0 0
3 12 1 0 0 0 0
3 42 1 0 0 0 0
4 13 2 0 0 0 0
5 6 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 13 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 14 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-chloro-3,3-dihydroxytridecan-4-one
4.2 InChI
InChI=1S/C13H25ClO3/c1-2-3-4-5-6-7-8-9-12(15)13(16,17)10-11-14/h16-17H,2-11H2,1H3
4.3 InChIKey
HEPOYGSSBCRLJD-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCC(=O)C(CCCl)(O)O
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)
