CAS No.: 20329-98-0 — 3,4,5-Trimethoxycinnamic acid (3,4,5-三甲氧基苯乙烯酸)

1. Primary Information

English name:	3,4,5-Trimethoxycinnamic acid
CAS No.:	20329-98-0
Molecular formula:	C₁₂H₁₄O₅
Molecular weight:	238.24 g/mol
SMILES:	COC1=CC(=CC(=C1OC)OC)C=CC(=O)O
Structural class:
Other identifiers:	3,4,5-trimethoxycinnamic acid 3-(3,4,5-trimethoxyphenyl)-2-propenoic acid

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	20mg	HPLC≥98%	320	2-8℃	in stock	-
Kehua Intelligence	25g	97%	57	2-8℃	in stock	-
Kehua Intelligence	100g	97%	172	2-8℃	in stock	-
Kehua Intelligence	500g	97%	640	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 3.3749 -0.3400 -0.1563 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4031 2.2533 -0.1884 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6060 -2.4652 0.0027 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2889 -0.9975 -0.4234 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9738 1.1555 0.2621 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7148 0.3586 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0323 -0.1106 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5467 1.1968 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1445 -1.1835 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1731 1.4314 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2291 -0.9488 0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1469 0.6033 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1083 -0.2982 -0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9463 -0.4887 -1.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8769 2.7961 1.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8910 -3.0346 1.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5329 0.0720 -0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1942 2.4554 -0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8876 -1.8094 0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4358 1.6035 0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8882 -1.3028 -0.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 0.4220 -2.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5055 -1.3454 -1.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0191 -0.6653 -1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4277 2.0399 1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0428 3.1805 1.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5541 3.6235 0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9845 -3.0764 1.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6662 -2.4585 1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2567 -4.0536 1.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2487 -0.8036 -0.3623 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 9 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 31 1 0 0 0 0 5 17 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid

4.2 InChI

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

4.3 InChIKey

YTFVRYKNXDADBI-SNAWJCMRSA-N

4.4 Canonical SMILES

COC1=CC(=CC(=C1OC)OC)C=CC(=O)O

4.5 Isomeric SMILES

COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)O

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)