CAS No.: 20733-94-2 — Methyl sinapate (Methyl sinapate)

1. Primary Information

English name:	Methyl sinapate
CAS No.:	20733-94-2
Molecular formula:	C₁₂H₁₄O₅
Molecular weight:	238.24 g/mol
SMILES:	COC1=CC(=CC(=C1O)OC)C=CC(=O)OC
Structural class:
Other identifiers:	antithiamine factor methyl sinapate

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	5mg	HPLC≥96%	720	2-8℃	in stock	-
Kehua Intelligence	25mg	≥96%	720	2-8℃	in stock	-
Kehua Intelligence	100mg	≥96%	1600	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 31 31 0 0 0 0 0 0 0999 V2000 2.1023 -2.5461 -0.3656 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1576 2.1187 -0.1170 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9871 -0.5214 -0.2282 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6680 -0.7366 0.3658 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2652 1.4318 -0.3219 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0632 0.3971 -0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7110 -1.2423 -0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2435 1.1109 -0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8832 1.4193 -0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3507 -0.9338 -0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6574 -0.2199 -0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4815 0.7187 -0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4789 -0.1372 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2619 -3.2280 0.8768 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5670 2.5363 1.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8883 0.3143 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0766 -0.4818 0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5722 2.4610 -0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3550 -1.7565 -0.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7262 1.7412 -0.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3000 -1.1600 0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4937 0.3087 -0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3113 -3.2651 1.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0251 -2.7388 1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5850 -4.2513 0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0023 1.7013 1.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7182 2.9534 1.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3266 3.3147 1.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3093 0.3114 1.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5841 -1.3981 0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4243 -0.2122 -0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 14 1 0 0 0 0 2 8 1 0 0 0 0 2 15 1 0 0 0 0 3 11 1 0 0 0 0 3 22 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 16 2 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 13 21 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

4.2 InChI

InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)17-3)7-10(16-2)12(9)14/h4-7,14H,1-3H3/b5-4+

4.3 InChIKey

JHLPYWLKSLVYOI-SNAWJCMRSA-N

4.4 Canonical SMILES

COC1=CC(=CC(=C1O)OC)C=CC(=O)OC

4.5 Isomeric SMILES

COC1=CC(=CC(=C1O)OC)/C=C/C(=O)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)