CAS No.: 110488-70-5 — (E)-Dimethomorph (-)

1. Primary Information

English name:	(E)-Dimethomorph
CAS No.:	110488-70-5
Molecular formula:	C₂₁H₂₂ClNO₄
Molecular weight:	387.9 g/mol
SMILES:	COC1=C(C=C(C=C1)C(=CC(=O)N2CCOCC2)C3=CC=C(C=C3)Cl)OC
Structural class:
Other identifiers:	4-(3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)acryloyl)morpholine dimethomorph dimethomorph, (E)- dimethomorph, (E)-isomer dimethomorph, (Z)-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1ml	1000μg/ml in acetone	208	2-8℃	in stock	-
Kehua Intelligence	1ml	100μg/ml in acetone	96	2-8℃	in stock	-
Kehua Intelligence	100mg	98%	844	2-8℃	in stock	-
Kehua Intelligence	1.2ml	100μg/ml in methanol	64	-20℃，避光	in stock	-
Kehua Intelligence	1.2ml	1000μg/ml in methanol	198	-20℃，避光	in stock	-
Kehua Intelligence	1g	97%	160	2-8℃	in stock	-
Kehua Intelligence	5g	97%	480	2-8℃	in stock	-
Kehua Intelligence	25g	97%	1920	2-8℃	in stock	-
Kehua Intelligence	100g	97%	5760	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 49 51 0 0 0 0 0 0 0999 V2000 -2.7628 -5.0749 -1.1919 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.4603 3.1309 -1.2209 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5273 0.4836 2.4500 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9981 1.2092 -1.7964 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6298 0.3643 0.2892 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8370 1.4493 0.3598 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3467 1.9816 -0.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2969 1.3716 0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0401 3.3005 -1.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9162 2.7127 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0696 0.9197 1.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0623 -0.1660 0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6052 0.8719 1.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5387 -0.0239 0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6395 -1.3846 0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0723 0.5303 -0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3254 -0.4512 1.6218 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4571 0.6634 -0.6715 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8309 -2.4275 1.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0835 -1.4461 -1.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2761 0.2394 0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7102 -0.3181 1.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4913 -3.5756 0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7439 -2.5941 -1.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9478 -3.6588 -0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3283 0.3141 -2.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2007 1.5782 0.7738 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5916 1.2360 -1.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2630 2.1190 -0.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6259 1.0617 1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6070 0.6000 -0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7625 4.0808 -0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7532 3.6455 -2.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0062 2.6252 0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6683 3.4849 0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0845 1.7674 1.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4377 0.8635 -1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8957 -0.8863 2.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4812 -2.3740 2.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9232 -0.6282 -1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3421 -0.6512 2.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6435 -4.3973 1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0926 -2.6455 -2.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4315 -0.1986 -3.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0720 -0.4177 -2.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7533 0.8977 -3.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9945 1.6992 1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8123 2.4363 0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2835 1.5289 0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 2 0 0 0 0 4 18 1 0 0 0 0 4 26 1 0 0 0 0 5 21 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 36 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 22 2 0 0 0 0 17 38 1 0 0 0 0 18 21 2 0 0 0 0 19 23 1 0 0 0 0 19 39 1 0 0 0 0 20 24 2 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 22 41 1 0 0 0 0 23 25 2 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-morpholin-4-ylprop-2-en-1-one

4.2 InChI

InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+

4.3 InChIKey

QNBTYORWCCMPQP-NBVRZTHBSA-N

4.4 Canonical SMILES

COC1=C(C=C(C=C1)C(=CC(=O)N2CCOCC2)C3=CC=C(C=C3)Cl)OC

4.5 Isomeric SMILES

COC1=C(C=C(C=C1)/C(=C/C(=O)N2CCOCC2)/C3=CC=C(C=C3)Cl)OC

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

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)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)