CAS No.: 20170-32-5 — 3-(3,5-Di-tert-butyl-4-hydroxyphenyl)propionic acid (3,5-二叔丁基-4-羟基苯基丙酸)

1. Primary Information

English name:	3-(3,5-Di-tert-butyl-4-hydroxyphenyl)propionic acid
CAS No.:	20170-32-5
Molecular formula:	C₁₇H₂₆O₃
Molecular weight:	278.4 g/mol
SMILES:	CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)O
Structural class:
Other identifiers:	4-hydroxy-3,5-di-tert-butylphenylpropionic acid beta-(4-hydroxy-3,5-di-tert-butyl)phenylpropionic acid beta-(4-hydroxy-3,5-di-tert-butyl)phenylpropionic acid, potassium salt beta-(4-hydroxy-3,5-di-tert-butylphenyl)propionic acid beta-(4-hydroxy-3,5-di-tertbutylphenyl) propionic acid

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	250mg	HPLC≥98%	696	2-8℃	in stock	-
Kehua Intelligence	5g	98%	36	2-8℃	in stock	-
Kehua Intelligence	25g	98%	80	2-8℃	in stock	-
Kehua Intelligence	100g	98%	212	2-8℃	in stock	-
Kehua Intelligence	500g	98%	680	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 46 46 0 0 0 0 0 0 0999 V2000 -3.0998 0.0439 0.3016 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5779 -0.0814 1.2743 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2240 0.0081 -0.9676 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7566 2.5381 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8242 -2.4841 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0376 1.1865 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0909 -1.1902 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7596 0.0266 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9807 -0.0089 -0.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3119 1.2078 -0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2793 -1.2079 -0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7434 3.6880 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3902 2.6431 1.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8892 2.7560 -0.9691 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8940 -3.6050 0.6032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3709 -2.9666 -1.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0632 -2.4568 1.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4457 -0.0279 -0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3141 -0.0432 0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 -0.0261 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9189 2.0961 -0.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8341 -2.1296 -0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2995 3.7043 -1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0452 3.6864 0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2514 4.6553 -0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6536 2.4221 2.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7585 3.6605 1.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2442 1.9781 1.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3003 3.7699 -0.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5144 2.6238 -1.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7288 2.0678 -0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4023 -3.2934 1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1272 -3.9141 -0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4630 -4.5161 0.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0690 -2.2389 -1.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8947 -3.9247 -1.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5550 -3.0991 -2.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9642 -2.0392 0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8423 -1.9281 1.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3560 -3.4770 1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6885 -0.8987 -1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7095 0.8399 -1.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0955 0.8353 1.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1052 -0.9453 1.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5353 -0.3025 -0.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5304 -0.0825 1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 45 1 0 0 0 0 2 20 1 0 0 0 0 2 46 1 0 0 0 0 3 20 2 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid

4.2 InChI

InChI=1S/C17H26O3/c1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6/h9-10,20H,7-8H2,1-6H3,(H,18,19)

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)

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)