CAS No.: 331-39-5 — Caffeic Acid (咖啡酸)

1. Primary Information

English name:	Caffeic Acid
CAS No.:	331-39-5
Molecular formula:	C₉H₈O₄
Molecular weight:	180.16 g/mol
SMILES:	C1=CC(=C(C=C1C=CC(=O)O)O)O
Structural class:
Other identifiers:	3,4-dihydroxycinnamic acid caffeic acid caffeic acid, (E)-isomer caffeic acid, (Z)-isomer caffeic acid, monosodium salt

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Purchase	Storage conditions	Lead time	Notes
Kehua Intelligence	20mg	HPLC≥98%	48	Buy now	2-8℃	in stock	-
Kehua Intelligence	100mg	HPLC≥98%	368	Buy now	2-8℃	in stock	-
Kehua Intelligence	5g	AR，98%	48	Buy now	2-8℃	in stock	-
Kehua Intelligence	25g	AR，98%	144	Buy now	2-8℃	in stock	-
Kehua Intelligence	100g	AR，98%	560	Buy now	2-8℃	in stock	-
Kehua Intelligence	500g	AR，98%	1680	Buy now	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

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

4.2 InChI

InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+

4.3 InChIKey

QAIPRVGONGVQAS-DUXPYHPUSA-N

4.4 Canonical SMILES

C1=CC(=C(C=C1C=CC(=O)O)O)O

4.5 Isomeric SMILES

C1=CC(=C(C=C1/C=C/C(=O)O)O)O

4.6 SDF file

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -0.866025 -0.5 0 0
M  V30 2 C -1.73205 -6.10623e-16 0 0
M  V30 3 C -1.73205 1 0 0
M  V30 4 C -0.866025 1.5 0 0
M  V30 5 C -5.69986e-16 1 0 0
M  V30 6 C 0 0 0 0
M  V30 7 C 0.866025 -0.5 0 0
M  V30 8 C 0.866025 -1.5 0 0
M  V30 9 C 2.69428e-15 -2 0 0
M  V30 10 O -0.866025 -1.5 0 0
M  V30 11 O 4.15245e-15 -3 0 0
M  V30 12 O -0.866025 2.5 0 0
M  V30 13 O -2.59808 1.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 2 1 2
M  V30 3 1 2 3
M  V30 4 2 3 4
M  V30 5 1 3 13
M  V30 6 1 4 5
M  V30 7 1 4 12
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 2 7 8
M  V30 11 1 8 9
M  V30 12 2 9 10
M  V30 13 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END

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)