CAS No.: 72490-40-5 — 1-[4-(2-Hydroxyethoxy)phenyl]propane-1,2-dione (1-[4-(2-hydroxyethoxy)phenyl]propane-1,2-dione)

1. Primary Information

English name:	1-[4-(2-Hydroxyethoxy)phenyl]propane-1,2-dione
CAS No.:	72490-40-5
Molecular formula:	C₁₁H₁₂O₄
Molecular weight:	208.21 g/mol
SMILES:	CC(=O)C(=O)C1=CC=C(C=C1)OCCO
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	5mg	98%	960	RT	in stock	-
Kehua Intelligence	10mg	98%	1600	RT	in stock	-
Kehua Intelligence	25mg	98%	3200	RT	in stock	-
Kehua Intelligence	50mg	98%	5200	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 27 27 0 0 0 0 0 0 0999 V2000 -2.8216 -0.3856 -0.2775 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6046 -0.6936 -0.3566 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1892 1.7389 0.0111 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9745 -0.8897 1.2975 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4843 -0.1436 -0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2567 0.3522 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5897 -1.2059 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0084 1.1667 -0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7807 -0.9580 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3620 1.4144 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6933 0.6206 0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6856 0.6103 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9680 -0.0348 0.7316 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6801 -0.5179 0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2410 -1.0738 -1.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9551 -2.2284 -0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6683 2.0195 -0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4471 -1.8094 0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 2.4421 -0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2458 1.1574 1.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9254 1.3215 -0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6543 0.7111 1.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7444 -0.7875 1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8073 -0.2983 -1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9114 -1.9061 -0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4328 -1.4429 -1.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4149 -1.1024 -0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 13 1 0 0 0 0 2 27 1 0 0 0 0 3 12 2 0 0 0 0 4 14 2 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 8 10 2 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

1-[4-(2-hydroxyethoxy)phenyl]propane-1,2-dione

4.2 InChI

InChI=1S/C11H12O4/c1-8(13)11(14)9-2-4-10(5-3-9)15-7-6-12/h2-5,12H,6-7H2,1H3

4.3 InChIKey

NNPPZOOEIJGCMV-UHFFFAOYSA-N

4.4 Canonical SMILES

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

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)