CAS No.: 96-76-4 — 2,4-Di-tert-butylphenol (2,4-二叔丁基酚)

1. Primary Information

English name:	2,4-Di-tert-butylphenol
CAS No.:	96-76-4
Molecular formula:	C₁₄H₂₂O
Molecular weight:	206.32 g/mol
SMILES:	CC(C)(C)C1=CC(=C(C=C1)O)C(C)(C)C
Structural class:
Other identifiers:	2,4-bis(tert-butyl)phenol 2,4-di-t-butylphenol 2,4-di-tert-butylphenol 2,4-DTBP variabilone

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	GC≥98%	230	2-8℃	in stock	-
Kehua Intelligence	100g	97%	32	2-8℃	in stock	-
Kehua Intelligence	500g	97%	120	2-8℃	in stock	-
Kehua Intelligence	5*500g	97%	560	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 37 37 0 0 0 0 0 0 0999 V2000 2.3959 -1.9893 0.0088 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2618 0.8640 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7100 0.4144 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0487 -0.0064 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3163 -0.2351 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2151 0.5838 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8723 2.3742 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1436 0.6003 -1.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2179 0.6831 1.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4882 -0.0196 1.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4887 -0.0324 -1.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6795 1.9596 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1693 -1.3962 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2377 -1.6050 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0261 -2.1954 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3336 1.6528 -0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 2.9991 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3056 2.6555 -0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3178 2.6654 0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5452 0.6790 -2.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9517 1.3383 -1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6184 -0.3845 -1.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0459 1.4009 1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6708 0.8392 2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6597 -0.3166 1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4708 0.4650 1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6658 -1.1001 1.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9435 0.2508 2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6667 -1.1131 -1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4710 0.4520 -1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9440 0.2283 -2.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6991 2.3657 -0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1876 2.3678 0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1867 2.3586 -0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1123 -2.2464 0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1054 -3.2793 0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2817 -2.9551 0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 37 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 13 2 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2,4-ditert-butylphenol

4.2 InChI

InChI=1S/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H3

4.3 InChIKey

ICKWICRCANNIBI-UHFFFAOYSA-N

4.4 Canonical SMILES

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