CAS No.: 1081-71-6 — Vanilpyruvic acid (4-Hydroxy-3-Methoxyphenylpyruvic Acid)

1. Primary Information

English name:	Vanilpyruvic acid
CAS No.:	1081-71-6
Molecular formula:	C₁₀H₁₀O₅
Molecular weight:	210.18 g/mol
SMILES:	COC1=C(C=CC(=C1)CC(=O)C(=O)O)O
Structural class:
Other identifiers:	3-methoxy-4-hydroxyphenylpyruvic acid 4-hydroxy-3-methoxyphenylpyruvic acid HMPPA vanilpyruvic acid vanilpyruvic acid, (14)C-labeled

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	10mg	95%	560	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 25 25 0 0 0 0 0 0 0999 V2000 -3.0408 1.4409 -0.6564 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9901 -0.8643 0.5716 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9290 0.5309 1.3070 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4236 0.7407 1.0091 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2872 -0.2041 -1.0774 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0121 -0.5628 -0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4502 -0.4586 -0.8719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8566 0.4971 -0.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4644 -1.7197 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2019 0.3998 -0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6782 -0.7572 0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8095 -1.8170 0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3199 0.1276 0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7950 0.2123 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1756 2.4343 0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5567 0.1660 -1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8379 -1.4526 -1.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4904 1.4019 -1.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2027 -2.5516 0.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1673 -2.7239 0.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2124 2.9169 0.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5676 1.9933 1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8812 3.1912 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1372 -1.7318 0.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3945 0.7896 0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 15 1 0 0 0 0 2 11 1 0 0 0 0 2 24 1 0 0 0 0 3 13 2 0 0 0 0 4 14 1 0 0 0 0 4 25 1 0 0 0 0 5 14 2 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 9 12 2 0 0 0 0 9 19 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

3-(4-hydroxy-3-methoxyphenyl)-2-oxopropanoic acid

4.2 InChI

InChI=1S/C10H10O5/c1-15-9-5-6(2-3-7(9)11)4-8(12)10(13)14/h2-3,5,11H,4H2,1H3,(H,13,14)

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)