CAS No.: 99469-99-5 — 3-Ethoxy-4-ethoxycarbonylphenylacetic acid (4-乙氧羰基-3-乙氧基苯乙酸)

1. Primary Information

English name:	3-Ethoxy-4-ethoxycarbonylphenylacetic acid
CAS No.:	99469-99-5
Molecular formula:	C₁₃H₁₆O₅
Molecular weight:	252.26 g/mol
SMILES:	CCOC1=C(C=CC(=C1)CC(=O)O)C(=O)OCC
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	HPLC≥98%	80	2-8℃	in stock	-
Kehua Intelligence	5g	97%	104	2-8℃	in stock	-
Kehua Intelligence	25g	97%	312	2-8℃	in stock	-
Kehua Intelligence	100g	97%	880	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 34 34 0 0 0 0 0 0 0999 V2000 -0.6772 2.1371 -0.4930 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8323 -1.2633 0.2682 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0205 0.7297 -0.8510 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4288 -0.7319 0.4405 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5225 -0.5115 1.6536 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9044 -0.4413 -0.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0971 0.9046 -0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8728 -0.2539 -0.4933 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2916 0.8109 -0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1286 -1.5997 -0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3890 -0.5419 -0.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2600 -1.5060 -0.5407 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3241 -0.1787 -0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3067 2.9877 0.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0831 -0.5900 0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2555 -1.3007 0.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4652 3.9068 0.9136 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6364 -2.5576 1.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8983 1.7122 -0.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5941 -2.5810 -0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7852 0.3154 -1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6626 -1.4456 -1.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8359 -2.4276 -0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0519 2.4014 1.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5662 3.5801 0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5840 -0.4188 0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7299 -1.3022 -0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2106 4.5832 1.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7416 4.5026 0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3500 3.3262 1.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7197 -2.6187 1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2969 -3.4477 0.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1543 -2.5789 2.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8778 -0.7624 1.3122 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 13 1 0 0 0 0 2 16 1 0 0 0 0 3 13 2 0 0 0 0 4 15 1 0 0 0 0 4 34 1 0 0 0 0 5 15 2 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 19 1 0 0 0 0 10 12 2 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 14 17 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 16 18 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2-(3-ethoxy-4-ethoxycarbonylphenyl)acetic acid

4.2 InChI

InChI=1S/C13H16O5/c1-3-17-11-7-9(8-12(14)15)5-6-10(11)13(16)18-4-2/h5-7H,3-4,8H2,1-2H3,(H,14,15)

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)

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)