ID Name Structure CAS-No. TS1 INT1 TS2 INT2 TS3 PROD
1
6-methoxy-2,6-dimethyloctanal
929253-05-4
0.75
-12.75
15.39 (28.14)
-8.85
-7.60 (1.25)
-10.09
2
3-chloro-4-methoxy benzaldehyde
4903-09-7
2.42
-10.20
19.44 (29.63)
-8.45
-5.87 (2.58)
-9.71
3
benzaldehyde
100-52-7
1.62
-11.38
18.68 (30.06)
-7.55
-6.72 (0.84)
-10.75
4
1-(3-chlorophenyl) propan-1-one
34841-35-5
6.14
-4.40
25.15 (29.55)
-1.35
-0.78 (0.57)
-2.38
5
5-methylhexane-2,3-dione
13706-86-0
1.67
-13.01
20.63 (33.64)
-1.04
0.38 (1.42)
-9.54
3.09
-9.68
20.24 (29.92)
-4.61
-4.60 (0.01)
-8.63
6
2-methyl-1-phenyl butane-1,3-dione
6668-24-2
3.07
-0.98
27.35 (28.33)
3.81
3.94 (0.12)
2.07
14.58
-3.92
21.15 (25.07)
-2.42
-2.16 (0.26)
-4.44
7
6-nonenal
2277-19-2
1.36
-11.14
15.33 (26.47)
-7.08
-6.67 (0.41)
-9.64
8
2,2,6,6-tetramethyl heptane-3,5-dione
1118-71-4
7.37
3.66
25.33 (21.66)
-2.56
-2.43 (0.13)
-6.55
9
butane-2,3-dione
431-03-8
1.24
-14.24
19.82 (34.06)
-0.81
-0.68 (0.13)
-2.57
10
4,4,4-trifluoro-1-phenylbutane-1,3-dione
326-06-7
-*
-
24.31 (24.31)
11.76
12.43 (0.67)
-5.42
25.86
14.56
37.24 (22.68)
7.93
7.96 (0.03)
5.52
11
2-methylundecanal
110-41-8
0.87
-12.32
14.87 (27.19)
-7.03
-6.08 (0.96)
-10.06
12
2-phenylpropanal
93-53-8
1.42
-11.88
17.25 (29.13)
-7.57
-2.20 (5.37)
-11.14
13
undec-10-enal
112-45-8
1.35
-11.24
15.55 (26.79)
-7.13
-6.65 (0.48)
-9.61
14
1-(2,3,4,5-tetramethylphenyl)butane-1,3-dione
167998-73-4
7.65
0.02
20.70 (20.67)
2.51
5.40 (2.89)
-3.16
18.02
2.22
27.91 (25.69)
-6.23
-5.72 (0.52)
-6.96
15
2-phenyl acetaldehyde
122-78-1
2.03
-9.57
18.34 (27.91)
-6.74
-0.98 (5.76)
-10.46
16
glyoxal
107-22-2
-*
-
31.54 (31.54)
-**
-
-2.45
17
methyl 2-oxopropanoate
600-22-6
1.14
-3.64
17.85 (21.49)
0.45
2.21 (1.75)
-3.33
13.08
10.53
37.43 (26.90)
9.92
12.83 (2.91)
12.00
18
2-bromo-5-hydroxy benzaldehyde
2973-80-0
1.71
-12.97
17.88 (30.85)
-6.30
-5.21 (1.10)
-11.97
19
N-(4-methoxyphenyl)-3-oxobutanamide
5437-98-9
4.10
-7.59
16.87 (24.45)
3.15
6.05 (2.91)
-2.63
16.10
10.46
39.45 (28.99)
-0.67
-0.62 (0.06)
-0.80
20
acetyl benzoyl
579-07-7
3.83
-12.58
22.51 (35.09)
-1.83
-1.24 (0.59)
-1.96
8.35
-8.38
21.76 (30.14)
4.61
5.30 (0.69)
1.72
21
glutaraldehyde
111-30-8
7.56
-2.94
23.03 (25.97)
-5.28
-5.16 (0.12)
-6.50
22
1,3-butanedione, 1-phenyl-
93-91-4
9.30
-3.04
23.87 (26.91)
5.35
11.70 (6.35)
-0.33
21.30
9.88
28.62 (18.74)
3.35
3.51 (0.16)
1.61