CAS No.: 501-52-0 — 3-Phenylpropionic acid (3-苯丙酸)

1. Primary Information

English name:	3-Phenylpropionic acid
CAS No.:	501-52-0
Molecular formula:	C₉H₁₀O₂
Molecular weight:	150.17 g/mol
SMILES:	C1=CC=C(C=C1)CCC(=O)O
Structural class:
Other identifiers:	3-phenyl propionic acid 3-phenylpropanoic acid 3-phenylpropionate 3-phenylpropionic acid 3-phenylpropionic acid, sodium salt

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	HPLC≥98%	273	2-8℃	in stock	-
Kehua Intelligence	25g	≥98%	19	2-8℃	in stock	-
Kehua Intelligence	100g	≥98%	38	2-8℃	in stock	-
Kehua Intelligence	500g	≥98%	163	2-8℃	in stock	-
Kehua Intelligence	25kg	99%	5600	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

3-phenylpropanoic acid

4.2 InChI

InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)

4.3 InChIKey

XMIIGOLPHOKFCH-UHFFFAOYSA-N

4.4 Canonical SMILES

C1=CC=C(C=C1)CCC(=O)O

4.5 Isomeric SMILES

4.6 SDF file

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -0.866025 -0.5 0 0
M  V30 2 C -1.73205 -7.21645e-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 -3.47941e-16 1 0 0
M  V30 6 C 0 0 0 0
M  V30 7 C -0.866025 2.5 0 0
M  V30 8 C -1.73205 3 0 0
M  V30 9 C -1.73205 4 0 0
M  V30 10 O -0.866025 4.5 0 0
M  V30 11 O -2.59808 4.5 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 4 5
M  V30 6 1 4 7
M  V30 7 2 5 6
M  V30 8 1 7 8
M  V30 9 1 8 9
M  V30 10 2 9 10
M  V30 11 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)