CAS No.: 131-57-7 — Oxybenzone (2-羟基-4’-甲氧基二苯甲酮)

1. Primary Information

English name:	Oxybenzone
CAS No.:	131-57-7
Molecular formula:	C₁₄H₁₂O₃
Molecular weight:	228.24 g/mol
SMILES:	COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O
Structural class:
Other identifiers:	2-hydroxy-4-methoxybenzone 2-hydroxy-4-methoxybenzophenone benzophenone-3 Eusolex 4360 Eusolex-4360

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	50mg	98%	480	RT	in stock	-
Kehua Intelligence	25g	AR，99%	20	RT	in stock	-
Kehua Intelligence	100g	AR，99%	40	RT	in stock	-
Kehua Intelligence	500g	AR，99%	184	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 29 30 0 0 0 0 0 0 0999 V2000 4.3765 0.6456 0.3982 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4351 -1.5774 1.8889 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1022 -2.1355 -1.0958 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 -0.5950 -0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8849 -1.0328 -0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0163 -0.1803 -0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0953 -0.8876 0.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1743 0.1031 -1.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0992 0.2357 0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4051 -0.4689 1.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4837 0.5217 -1.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8030 1.0652 0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3149 -0.6073 -0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8882 1.8833 0.6624 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4001 0.2110 -0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1867 1.4562 0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0271 1.3629 -0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7018 0.3284 -2.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8922 -0.6878 2.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9644 1.0643 -1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8120 1.4410 0.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5110 -1.5722 -0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7227 2.8530 1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4115 -0.1212 -0.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0316 2.0933 0.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0196 -1.6790 2.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5209 2.3104 -0.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1469 0.7450 -1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0331 1.6107 -0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 7 1 0 0 0 0 2 26 1 0 0 0 0 3 5 2 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 14 1 0 0 0 0 12 21 1 0 0 0 0 13 15 2 0 0 0 0 13 22 1 0 0 0 0 14 16 2 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(2-hydroxy-4-methoxyphenyl)-phenylmethanone

4.2 InChI

InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3

4.3 InChIKey

DXGLGDHPHMLXJC-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)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)