CAS No.: 1421-63-2 — 2,4,5-Trihydroxybutyrophenone (2',4',5'-三羟基苯丁酮)

1. Primary Information

English name:	2,4,5-Trihydroxybutyrophenone
CAS No.:	1421-63-2
Molecular formula:	C₁₀H₁₂O₄
Molecular weight:	196.20 g/mol
SMILES:	CCCC(=O)C1=CC(=C(C=C1O)O)O
Structural class:
Other identifiers:	1-butanone, 1-(2,4,5-trihydroxyphenyl) 2',4',5'-trihydroxybutyrophenone 2,4,5-trihydroxybutyrophenone 5,6,7,8-erythro-tetrahydrobiopterin 5,6,7,8-tetrahydro-L-erythrobiopterin

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	50mg	98%	2480	RT	in stock	-
Kehua Intelligence	1mg	98%	24	RT	in stock	-
Kehua Intelligence	5mg	98%	80	RT	in stock	-
Kehua Intelligence	25mg	98%	240	RT	in stock	-
Kehua Intelligence	100mg	98%	800	RT	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 -1.9209 -1.5214 0.8362 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2086 -2.6041 -0.2885 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3893 2.4280 0.2917 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0011 0.2689 -0.3933 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4327 0.7181 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8232 0.2485 -0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0365 -0.2684 0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5026 -0.4456 0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7363 -1.3560 -0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4870 0.9967 0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7291 1.4220 -0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8549 1.1831 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 -1.1697 -0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6636 0.0999 -0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0086 1.3183 -0.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5056 1.3420 1.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2824 -0.3427 0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7409 -0.4110 -1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1264 1.8452 0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8542 2.0806 0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7187 1.0633 -0.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3177 2.0123 -1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7411 -2.0091 -0.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9190 -3.2237 -0.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6823 3.0520 0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2147 1.2076 -0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 9 1 0 0 0 0 2 24 1 0 0 0 0 3 12 1 0 0 0 0 3 25 1 0 0 0 0 4 14 1 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 9 13 2 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

1-(2,4,5-trihydroxyphenyl)butan-1-one

4.2 InChI

InChI=1S/C10H12O4/c1-2-3-7(11)6-4-9(13)10(14)5-8(6)12/h4-5,12-14H,2-3H2,1H3

4.3 InChIKey

SRUQARLMFOLRDN-UHFFFAOYSA-N

4.4 Canonical SMILES

CCCC(=O)C1=CC(=C(C=C1O)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)