CAS No.: 14737-89-4 — 3,4-Dimethoxycinnamic acid (3,4-二甲氧基肉桂酸)

1. Primary Information

English name:	3,4-Dimethoxycinnamic acid
CAS No.:	14737-89-4
Molecular formula:	C₁₁H₁₂O₄
Molecular weight:	208.21 g/mol
SMILES:	COC1=C(C=C(C=C1)C=CC(=O)O)OC
Structural class:
Other identifiers:	3,4-dimethoxycinnamic acid 3-(3,4-dimethoxyphenyl)propenoic acid 3-(3,4-dimethoxyphenyl)propenoic acid, (E)-isomer

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Purchase	Storage conditions	Lead time	Notes
Kehua Intelligence	10g	95%	64	Buy now	RT	in stock	-
Kehua Intelligence	25g	95%	112	Buy now	RT	in stock	-
Kehua Intelligence	100g	95%	392	Buy now	RT	in stock	-
Kehua Intelligence	500g	95%	1840	Buy now	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 27 27 0 0 0 0 0 0 0999 V2000 2.7362 -1.7490 0.5920 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 0.8548 0.0946 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0665 0.8243 0.6946 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7074 -0.9739 -0.6626 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4661 -0.1011 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8296 -0.7738 0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2492 0.5328 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4720 -1.0908 0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0464 1.2056 -0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3112 1.5226 -0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8817 -0.4315 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8951 0.4561 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2711 -2.4823 -0.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9172 2.2128 -0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2955 -0.0066 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1561 -2.1129 0.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7402 2.0026 -0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5648 2.5563 -0.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1148 -1.4849 -0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7391 1.5118 0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7985 -1.8145 -1.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4745 -3.0150 -1.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9826 -3.2150 -0.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4985 2.8909 0.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6482 2.5044 -1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0070 2.2891 -0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0110 0.5595 0.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 7 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 27 1 0 0 0 0 4 15 2 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 16 1 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 12 2 0 0 0 0 11 19 1 0 0 0 0 12 15 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid

4.2 InChI

InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+

4.3 InChIKey

HJBWJAPEBGSQPR-GQCTYLIASA-N

4.4 Canonical SMILES

COC1=C(C=C(C=C1)C=CC(=O)O)OC

4.5 Isomeric SMILES

COC1=C(C=C(C=C1)/C=C/C(=O)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)