CAS No.: 1821-12-1 — Phenylbutyric acid (苯丁酸)

1. Primary Information

English name:	Phenylbutyric acid
CAS No.:	1821-12-1
Molecular formula:	C₁₀H₁₂O₂
Molecular weight:	164.20 g/mol
SMILES:	C1=CC=C(C=C1)CCCC(=O)O
Structural class:
Other identifiers:	4-phenylbutyrate 4-phenylbutyric acid 4-phenylbutyric acid, calcium salt 4-phenylbutyric acid, sodium salt Ammonaps

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	HPLC≥98%	214	2-8℃	in stock	-
Kehua Intelligence	5g	AR,97%	24	2-8℃	in stock	-
Kehua Intelligence	25g	AR,97%	84	2-8℃	in stock	-
Kehua Intelligence	100g	AR,97%	320	2-8℃	in stock	-
Kehua Intelligence	500g	AR,97%	1440	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 24 24 0 0 0 0 0 0 0999 V2000 -4.4670 -0.1717 -0.6713 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0377 1.4162 0.0912 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3383 -0.3745 -0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1212 -0.6520 0.8369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1360 -0.1387 -0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6122 -0.9230 0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5967 1.1513 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0104 -1.2151 -0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3548 0.2390 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9617 1.3695 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3754 -0.9967 -0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8510 0.2956 0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4735 -1.2168 -1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7619 0.4924 -0.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6828 -1.5182 1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0058 0.2005 1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7177 -1.7957 -0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0948 -1.1527 1.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9118 1.9939 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6497 -2.2255 -0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3320 2.3756 0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0679 -1.8330 -0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9138 0.4656 0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9606 0.5822 -1.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 24 1 0 0 0 0 2 9 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 10 1 0 0 0 0 7 19 1 0 0 0 0 8 11 2 0 0 0 0 8 20 1 0 0 0 0 10 12 2 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4-phenylbutanoic acid

4.2 InChI

InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)

4.3 InChIKey

OBKXEAXTFZPCHS-UHFFFAOYSA-N

4.4 Canonical SMILES

C1=CC=C(C=C1)CCCC(=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)