CAS No.: 5396-89-4 — Benzyl acetoacetate (苄基乙酰乙酸酯)

1. Primary Information

English name:	Benzyl acetoacetate
CAS No.:	5396-89-4
Molecular formula:	C₁₁H₁₂O₃
Molecular weight:	192.21 g/mol
SMILES:	CC(=O)CC(=O)OCC1=CC=CC=C1
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	25g	96%	143	2-8℃	in stock	-
Kehua Intelligence	100g	96%	392	2-8℃	in stock	-
Kehua Intelligence	500g	96%	1359	2-8℃	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 0.3600 0.0299 -0.0158 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0147 1.6327 0.0672 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5317 0.6793 0.0217 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9956 0.4197 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6366 1.0552 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5695 -0.7338 -0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6271 0.1987 -1.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6111 0.0571 1.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6559 0.4657 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8904 -0.3922 -1.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8742 -0.5338 1.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0588 -0.4552 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5139 -0.7586 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9581 -1.6647 -0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5207 1.7404 -0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5087 1.6361 0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3634 -1.2691 -0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3332 -1.3742 0.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1497 0.4780 -2.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1210 0.2255 2.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3882 -0.5678 -2.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3597 -0.8197 2.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4973 -1.2191 -0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0036 -1.3490 0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8041 -2.2140 -0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7373 -2.3057 0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 2 9 2 0 0 0 0 3 12 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 15 1 0 0 0 0 5 16 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 10 1 0 0 0 0 7 19 1 0 0 0 0 8 11 2 0 0 0 0 8 20 1 0 0 0 0 10 13 2 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 12 14 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

benzyl 3-oxobutanoate

4.2 InChI

InChI=1S/C11H12O3/c1-9(12)7-11(13)14-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3

4.3 InChIKey

WOFAGNLBCJWEOE-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(=O)CC(=O)OCC1=CC=CC=C1

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)