CAS No.: 536-66-3 — 4-Isopropylbenzoic acid (4-异丙基苯甲酸)

1. Primary Information

English name:	4-Isopropylbenzoic acid
CAS No.:	536-66-3
Molecular formula:	C₁₀H₁₂O₂
Molecular weight:	164.20 g/mol
SMILES:	CC(C)C1=CC=C(C=C1)C(=O)O
Structural class:
Other identifiers:	4-isopropylbenzoate 4-isopropylbenzoic acid cumic acid p-cumate

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	GC≥97%	179	2-8℃	in stock	-
Kehua Intelligence	5g	98%	33	2-8℃	in stock	-
Kehua Intelligence	25g	98%	100	2-8℃	in stock	-
Kehua Intelligence	100g	98%	318	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 -3.2952 -1.3396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6351 0.9078 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8677 0.3147 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3793 0.2192 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4972 -0.3097 -1.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4981 -0.3057 1.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6065 1.3804 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7601 -1.0306 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7856 1.2918 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6320 -1.1193 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4048 0.0419 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8562 -0.0510 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1552 1.3751 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3304 -1.3911 -1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5791 -0.1383 -1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0749 0.1359 -2.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0767 0.1429 2.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5800 -0.1346 1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3311 -1.3870 1.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 2.3621 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3429 -1.9476 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3699 2.2083 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0726 -2.1123 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2748 -1.3914 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 24 1 0 0 0 0 2 12 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 13 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 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 9 1 0 0 0 0 7 20 1 0 0 0 0 8 10 2 0 0 0 0 8 21 1 0 0 0 0 9 11 2 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4-propan-2-ylbenzoic acid

4.2 InChI

InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)

4.3 InChIKey

CKMXAIVXVKGGFM-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(C)C1=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)