CAS No.: 621-54-5 — 3-(3-Hydroxyphenyl)propanoic acid (3-(3-羟基苯基)丙酸)

1. Primary Information

English name:	3-(3-Hydroxyphenyl)propanoic acid
CAS No.:	621-54-5
Molecular formula:	C₉H₁₀O₃
Molecular weight:	166.17 g/mol
SMILES:	C1=CC(=CC(=C1)O)CCC(=O)O
Structural class:
Other identifiers:	3-(3-hydroxyphenyl)propionate 3-(3-hydroxyphenyl)propionic acid dihydro-3-coumaric acid dihydro-3-coumaric acid, monosodium salt dihydro-m-coumaric acid

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	HPLC≥98%	307	RT	in stock	-
Kehua Intelligence	1g	≥98%(HPLC)	68	RT	in stock	-
Kehua Intelligence	5g	≥98%(HPLC)	198	RT	in stock	-
Kehua Intelligence	25g	≥98%(HPLC)	720	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 22 22 0 0 0 0 0 0 0999 V2000 -3.3930 1.8574 -0.0676 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1897 0.3948 -1.1408 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7489 0.0309 1.0574 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9915 -0.1590 0.7001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4513 -0.2788 0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9087 0.0712 -0.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2570 0.8593 0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9953 -1.5288 0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6067 0.7472 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3448 -1.6409 -0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1504 -0.5029 -0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3596 0.1497 -0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1229 0.6568 1.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3079 -1.0633 1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8015 -0.7510 -1.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6411 1.0092 -1.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8388 1.8368 0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3776 -2.4227 0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7681 -2.6141 -0.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2002 -0.6037 -0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2960 1.5955 -0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1267 0.4558 -0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 21 1 0 0 0 0 2 12 1 0 0 0 0 2 22 1 0 0 0 0 3 12 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 8 10 2 0 0 0 0 8 18 1 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

3-(3-hydroxyphenyl)propanoic acid

4.2 InChI

InChI=1S/C9H10O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6,10H,4-5H2,(H,11,12)

4.3 InChIKey

QVWAEZJXDYOKEH-UHFFFAOYSA-N

4.4 Canonical SMILES

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

4.5 Isomeric SMILES

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

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)