CAS No.: 38861-88-0 — 4-Isobutylbenzoic acid (4-异丁基苯甲酸)

1. Primary Information

English name:	4-Isobutylbenzoic acid
CAS No.:	38861-88-0
Molecular formula:	C₁₁H₁₄O₂
Molecular weight:	178.23 g/mol
SMILES:	CC(C)CC1=CC=C(C=C1)C(=O)O
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	10mg	HPLC≥98%	160	2-8℃	in stock	-
Kehua Intelligence	250mg	95%	104	2-8℃	in stock	-
Kehua Intelligence	1g	95%	184	2-8℃	in stock	-
Kehua Intelligence	5g	95%	880	2-8℃	in stock	-
Kehua Intelligence	25g	95%	2880	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 27 27 0 0 0 0 0 0 0999 V2000 -3.5926 -1.2210 0.4001 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7787 1.0440 0.4420 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4289 0.0238 0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4953 0.0231 -1.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0273 0.0264 -0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1517 1.2064 1.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2710 -1.2884 0.9458 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3680 1.2358 -0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3639 -1.1802 -0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9888 1.2390 -0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9929 -1.1770 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6693 0.0326 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0839 0.0357 0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4623 0.0935 -0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7184 -0.8408 -1.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7161 0.9023 -1.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1879 1.1243 1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1807 2.1534 0.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9221 1.2561 1.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0474 -1.3625 1.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3075 -1.3629 1.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3851 -2.1541 0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8853 2.1818 -0.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8780 -2.1283 -0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4978 2.1920 -0.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 -2.1389 -0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5468 -1.2080 0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 27 1 0 0 0 0 2 13 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 9 11 2 0 0 0 0 9 24 1 0 0 0 0 10 12 2 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4-(2-methylpropyl)benzoic acid

4.2 InChI

InChI=1S/C11H14O2/c1-8(2)7-9-3-5-10(6-4-9)11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)

4.3 InChIKey

VUBBCFWWSKOHTH-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(C)CC1=CC=C(C=C1)C(=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)