CAS No.: 7506-66-3 — cis-Hexahydro-1H-isoindole-1,3(2H)-dione (顺式环己-1,2-二甲酰亚胺)

1. Primary Information

English name:	cis-Hexahydro-1H-isoindole-1,3(2H)-dione
CAS No.:	7506-66-3
Molecular formula:	C₈H₁₁NO₂
Molecular weight:	153.18 g/mol
SMILES:	C1CCC2C(C1)C(=O)NC2=O
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	HPLC≥98%	160	RT	in stock	-
Kehua Intelligence	5g	98%	24	RT	in stock	-
Kehua Intelligence	25g	98%	34	RT	in stock	-
Kehua Intelligence	100g	98%	107	RT	in stock	-
Kehua Intelligence	500g	98%	400	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 22 23 0 1 0 0 0 0 0999 V2000 2.5334 1.4605 -0.0389 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3069 -2.5314 0.5144 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7022 -0.6727 0.3882 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2436 0.8527 -0.5922 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2602 -0.5779 -0.8371 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5351 1.6332 0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7637 -0.7944 -0.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0406 1.4471 0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4051 -0.0294 0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6488 0.6189 -0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5697 -1.4067 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2707 1.4084 -1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0590 -0.9000 -1.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2894 2.6993 0.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2170 1.3326 1.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9974 -1.8608 -0.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2292 -0.4590 -1.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4028 1.8851 -0.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5366 1.9826 1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0821 -0.4552 1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4942 -0.1419 0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4939 -1.0424 0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 11 2 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(3aR,7aS)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

4.2 InChI

InChI=1S/C8H11NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h5-6H,1-4H2,(H,9,10,11)/t5-,6+

4.3 InChIKey

WLDMPODMCFGWAA-OLQVQODUSA-N

4.4 Canonical SMILES

C1CCC2C(C1)C(=O)NC2=O

4.5 Isomeric SMILES

C1CC[C@H]2[C@@H](C1)C(=O)NC2=O

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)