CAS No.: 501-98-4 — p-Coumaric acid (对羟基肉桂酸)

1. Primary Information

English name:	p-Coumaric acid
CAS No.:	501-98-4
Molecular formula:	C₉H₈O₃
Molecular weight:	164.16 g/mol
SMILES:	C1=CC(=CC=C1C=CC(=O)O)O
Structural class:
Other identifiers:	4-coumaric acid 4-coumaric acid, (E)-isomer 4-coumaric acid, (Z)-isomer 4-coumaric acid, disodium salt 4-hydroxycinnamic acid

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Purchase	Storage conditions	Lead time	Notes
Kehua Intelligence	20mg	HPLC≥98%	160	Buy now	2-8℃	in stock	-
Kehua Intelligence	5g	AR，98%	40	Buy now	2-8℃	in stock	-
Kehua Intelligence	25g	AR，98%	96	Buy now	2-8℃	in stock	-
Kehua Intelligence	100g	AR，98%	184	Buy now	2-8℃	in stock	-
Kehua Intelligence	500g	AR，98%	552	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-(4-hydroxyphenyl)prop-2-enoic acid

4.2 InChI

InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+

4.3 InChIKey

NGSWKAQJJWESNS-ZZXKWVIFSA-N

4.4 Canonical SMILES

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

4.5 Isomeric SMILES

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

4.6 SDF file

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -0.866025 -0.5 0 0
M  V30 2 C -1.73205 -6.93889e-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 -6.1806e-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 2.79043e-15 -2 0 0
M  V30 10 O -0.866025 -1.5 0 0
M  V30 11 O 4.29667e-15 -3 0 0
M  V30 12 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 12
M  V30 6 1 4 5
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 8 9
M  V30 11 2 9 10
M  V30 12 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)