3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
32 32 0 0 0 0 0 0 0999 V2000
-2.8585 -0.8562 0.4112 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1848 -0.4288 -1.8469 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2381 2.1107 -0.8376 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2779 -2.4556 0.1786 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4006 0.4895 0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0655 -1.0127 0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5699 -1.3061 0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8932 0.7587 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9370 1.0943 1.6085 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7573 -0.6461 -0.7168 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6177 -0.2416 -0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0097 1.0438 -0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5946 -1.2727 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3506 1.4293 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2241 0.5028 0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6371 0.7906 0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8766 1.0087 -0.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6028 -1.5345 1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4314 -1.4341 -0.6988 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4162 -2.3883 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1997 -1.0010 1.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4871 0.2955 0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1014 1.8338 0.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2348 0.3529 -0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3504 0.5485 2.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2619 2.1377 1.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8466 1.0988 1.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6492 2.4702 -0.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3245 0.2331 0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8788 1.8546 0.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8157 0.4906 1.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7563 2.9320 -0.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 15 1 0 0 0 0
2 10 2 0 0 0 0
3 12 1 0 0 0 0
3 32 1 0 0 0 0
4 13 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 17 1 0 0 0 0
6 7 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 10 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 2 0 0 0 0
14 28 1 0 0 0 0
15 16 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-hydroxy-6-methyl-3-(4-methylpentanoyl)pyran-2-one
4.2 InChI
InChI=1S/C12H16O4/c1-7(2)4-5-9(13)11-10(14)6-8(3)16-12(11)15/h6-7,14H,4-5H2,1-3H3
4.3 InChIKey
AJFJTORMMHWKFW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C(=O)O1)C(=O)CCC(C)C)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)
