CAS No.: 94-26-8 — Butylparaben (对羟基苯甲酸丁酯)

1. Primary Information

English name:	Butylparaben
CAS No.:	94-26-8
Molecular formula:	C₁₁H₁₄O₃
Molecular weight:	194.23 g/mol
SMILES:	CCCCOC(=O)C1=CC=C(C=C1)O
Structural class:
Other identifiers:	butyl-p-hydroxybenzoate butylparaben

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Purchase	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	HPLC≥99%	64	Buy now	2-8℃	in stock	-
Kehua Intelligence	5ml	1000μg/ml in methanol	104	Buy now	2-8℃	in stock	-
Kehua Intelligence	25g	99%	24	Buy now	2-8℃	in stock	-
Kehua Intelligence	100g	99%	38	Buy now	2-8℃	in stock	-
Kehua Intelligence	500g	99%	120	Buy now	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 1.2263 0.1186 -0.0194 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4404 2.2559 -0.3568 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8411 -1.2431 0.1669 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5078 -0.5976 0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9708 -0.1661 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5672 0.5840 -0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9059 -1.3421 0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0933 0.4513 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2565 1.0629 -0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1371 1.2097 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2630 -0.8559 -0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4057 0.6359 0.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5316 -1.4296 -0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6030 -0.6838 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3093 -1.3493 -0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2850 -1.0874 1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1579 0.5961 0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1960 0.2881 -0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7342 1.3266 0.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7441 1.0518 -1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7288 -1.7969 1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7663 -2.1112 -0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9483 -1.0105 0.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9955 2.2369 0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4485 -1.4532 -0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2365 1.2217 0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6730 -2.4575 -0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7946 -2.1594 -0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 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 15 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 5 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

butyl 4-hydroxybenzoate

4.2 InChI

InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3

4.3 InChIKey

QFOHBWFCKVYLES-UHFFFAOYSA-N

4.4 Canonical SMILES

CCCCOC(=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)