CAS No.: 1879-09-0 — 2-tert-Butyl-4,6-dimethylphenol (2,4-二甲基-6-叔丁基苯酚)

1. Primary Information

English name:	2-tert-Butyl-4,6-dimethylphenol
CAS No.:	1879-09-0
Molecular formula:	C₁₂H₁₈O
Molecular weight:	178.27 g/mol
SMILES:	CC1=CC(=C(C(=C1)C(C)(C)C)O)C
Structural class:
Other identifiers:	topanol A

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	98%	832	充氩保存	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 31 31 0 0 0 0 0 0 0999 V2000 -0.5972 -2.1874 -0.0064 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9808 0.2961 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4362 0.1960 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4098 1.7795 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5504 -0.4046 1.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6374 -0.3663 -1.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1441 -1.0426 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2677 1.3702 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5372 -1.1138 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6608 1.2989 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2956 0.0569 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2351 -2.4340 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4711 2.5510 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5058 1.8514 0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0759 2.3141 0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 2.3165 -0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0611 -0.0394 2.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6225 -0.1966 1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4516 -1.4931 1.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7197 -0.1908 -1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2244 0.0462 -2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4952 -1.4499 -1.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1555 2.3652 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3818 0.0041 -0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9759 -3.0108 0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9744 -3.0059 -0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3245 -2.3156 -0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5132 2.3583 0.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4597 3.0078 -0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0726 3.2682 0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0319 -2.9749 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2-tert-butyl-4,6-dimethylphenol

4.2 InChI

InChI=1S/C12H18O/c1-8-6-9(2)11(13)10(7-8)12(3,4)5/h6-7,13H,1-5H3

4.3 InChIKey

OPLCSTZDXXUYDU-UHFFFAOYSA-N

4.4 Canonical SMILES

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

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)