CAS No.: 1948-33-0 — Tert-Butylhydroquinone (叔丁基对苯二酚)

1. Primary Information

English name:	Tert-Butylhydroquinone
CAS No.:	1948-33-0
Molecular formula:	C₁₀H₁₄O₂
Molecular weight:	166.22 g/mol
SMILES:	CC(C)(C)C1=C(C=CC(=C1)O)O
Structural class:
Other identifiers:	2-tert-butylhydroquinone 2-tertiary-butylhydroquinone mono-tert-butylhydroquinone monotertiary butyl hydroquinone MTBHQ

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	20mg	HPLC≥98%	80	2-8℃	in stock	-
Kehua Intelligence	1ml	1000μg/ml in ethanol	208	-20℃	in stock	-
Kehua Intelligence	25g	BR，98%	24	2-8℃	in stock	-
Kehua Intelligence	100g	BR，98%	48	2-8℃	in stock	-
Kehua Intelligence	500g	BR，98%	148	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 26 26 0 0 0 0 0 0 0999 V2000 0.9726 -2.2161 0.0105 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0697 1.5331 -0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7081 0.5446 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2366 0.0645 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7558 2.0881 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4330 0.0029 -1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5092 0.0697 1.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 -1.2794 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7371 1.0267 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0687 0.6109 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3485 -1.6951 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3744 -0.7499 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7995 2.4298 -0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2987 2.5201 -0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3105 2.5311 0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8693 0.2346 -2.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4213 0.4676 -1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.0766 -1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5158 0.5048 1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0093 0.3729 2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6356 -1.0157 1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5794 2.0964 -0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6011 -2.7521 0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4075 -1.0867 0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5714 -3.1020 0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9250 1.0698 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 25 1 0 0 0 0 2 10 1 0 0 0 0 2 26 1 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 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2-tert-butylbenzene-1,4-diol

4.2 InChI

InChI=1S/C10H14O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6,11-12H,1-3H3

4.3 InChIKey

BGNXCDMCOKJUMV-UHFFFAOYSA-N

4.4 Canonical SMILES

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