CAS No.: 53051-81-3 — Diethyl Malonate-13C3 (丙二酸二乙酯-1,2,3-13C3)

1. Primary Information

English name:	Diethyl Malonate-13C3
CAS No.:	53051-81-3
Molecular formula:	C₇H₁₂O₄
Molecular weight:	163.15 g/mol
SMILES:	CCOC(=O)CC(=O)OCC
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	25mg	-	904	2-8°C	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 23 22 0 0 0 0 0 0 0999 V2000 2.3374 -0.5665 -0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3373 -0.5664 -0.0022 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3628 1.5229 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3629 1.5227 0.0033 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4942 -0.0151 C 1 0 0 0 0 0 0 0 0 0 0 0 1.2817 0.3027 -0.0061 C 1 0 0 0 0 0 0 0 0 0 0 0 -1.2818 0.3027 -0.0028 C 1 0 0 0 0 0 0 0 0 0 0 0 3.6346 0.0385 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6346 0.0385 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6864 -1.0504 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6863 -1.0505 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0011 -1.1088 -0.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 -1.1316 0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7523 0.6660 -0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7414 0.6572 0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7430 0.6575 0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7508 0.6656 -0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5702 -1.6976 0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5809 -1.6889 -0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6926 -0.6222 0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5792 -1.6892 -0.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5716 -1.6973 0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6925 -0.6223 0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 M ISO 3 5 13 6 13 7 13

4. International Nomenclature & Identifiers

4.1 IUPAC Name

diethyl (1,2,3-13C3)propanedioate

4.2 InChI

InChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3/i5+1,6+1,7+1

4.3 InChIKey

IYXGSMUGOJNHAZ-SVFBATFISA-N

4.4 Canonical SMILES

CCOC(=O)CC(=O)OCC

4.5 Isomeric SMILES

CCO[13C](=O)[13CH2][13C](=O)OCC

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)