CAS No.: 55406-53-6 — 3-Iodo-2-propynyl butylcarbamate (碘丙炔基正丁氨基甲酸酯(IPBC))

1. Primary Information

English name:	3-Iodo-2-propynyl butylcarbamate
CAS No.:	55406-53-6
Molecular formula:	C₈H₁₂INO₂
Molecular weight:	281.09 g/mol
SMILES:	CCCCNC(=O)OCC#CI
Structural class:
Other identifiers:	3-iodo-2-propynyl-butylcarbamate 3-iodo-2-propynylbutylcarbamate 3-IPBC iodopropynyl butylcarbamate

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	GC≥97%	1440	RT	in stock	-
Kehua Intelligence	5g	97%	19	RT	in stock	-
Kehua Intelligence	25g	97%	76	RT	in stock	-
Kehua Intelligence	100g	97%	230	RT	in stock	-
Kehua Intelligence	250g	97%	512	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 24 23 0 0 0 0 0 0 0999 V2000 5.9106 1.6366 -0.3768 I 0 0 0 0 0 0 0 0 0 0 0 0 0.9044 -0.3647 -0.2037 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4813 -1.9190 0.7653 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2510 -0.4425 -0.8518 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5085 -0.1297 0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5523 1.3750 -0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6184 -0.8801 -0.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4931 2.0877 0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2933 -0.9968 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9906 -0.8417 0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1995 -0.0760 0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1929 0.5512 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1518 -0.3006 1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5231 -0.5417 0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8845 1.5551 -1.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5517 1.8105 -0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9706 -0.7299 -1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6571 -1.9535 -0.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 1.9527 1.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5102 3.1610 0.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5147 1.7062 0.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9681 0.3224 -1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7329 -0.7292 1.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1584 -1.9031 0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 9 2 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 12 3 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

3-iodoprop-2-ynyl N-butylcarbamate

4.2 InChI

InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11)

4.3 InChIKey

WYVVKGNFXHOCQV-UHFFFAOYSA-N

4.4 Canonical SMILES

CCCCNC(=O)OCC#CI

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)