CAS No.: 4247-02-3 — Isobutyl 4-hydroxybenzoate (尼泊金异丁酯)

1. Primary Information

English name:	Isobutyl 4-hydroxybenzoate
CAS No.:	4247-02-3
Molecular formula:	C₁₁H₁₄O₃
Molecular weight:	194.23 g/mol
SMILES:	CC(C)COC(=O)C1=CC=C(C=C1)O
Structural class:
Other identifiers:	i-BHB isobutyl-4-hydroxybenzoate isobutyl-p-hydroxybenzoate

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	20mg	HPLC≥98%	96	2-8℃	in stock	-
Kehua Intelligence	25g	99%	24	2-8℃	in stock	-
Kehua Intelligence	100g	99%	64	2-8℃	in stock	-
Kehua Intelligence	500g	99%	240	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 28 28 0 0 0 0 0 0 0999 V2000 -1.4043 -0.1127 0.1120 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6909 -2.1968 -0.5568 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6990 1.0846 0.2125 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6874 0.6156 0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7593 -0.5369 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5267 1.8082 -0.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1406 0.1463 0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9005 -0.4808 -0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4679 -1.0458 -0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9433 -1.3219 0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0875 0.8672 -0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2291 -0.7918 0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3734 1.3971 -0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4442 0.5677 0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4131 0.9561 1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9053 -1.3791 0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9839 -0.8733 -0.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1976 2.6244 -0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7587 1.5292 -1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5039 2.1979 -0.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8073 0.9576 0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2722 -0.6820 1.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4622 -0.1957 -0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -2.3812 0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2733 1.5314 -0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0549 -1.4486 0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5354 2.4563 -0.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3156 0.3706 0.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 2 9 2 0 0 0 0 3 14 1 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 11 13 2 0 0 0 0 11 25 1 0 0 0 0 12 14 2 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 27 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2-methylpropyl 4-hydroxybenzoate

4.2 InChI

InChI=1S/C11H14O3/c1-8(2)7-14-11(13)9-3-5-10(12)6-4-9/h3-6,8,12H,7H2,1-2H3

4.3 InChIKey

XPJVKCRENWUEJH-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(C)COC(=O)C1=CC=C(C=C1)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)