CAS No.: 1114-71-2 — Pebulate (丁烯酸苯酯)

1. Primary Information

English name:	Pebulate
CAS No.:	1114-71-2
Molecular formula:	C₁₀H₂₁NOS
Molecular weight:	203.35 g/mol
SMILES:	CCCCN(CC)C(=O)SCCC
Structural class:
Other identifiers:	pebulate S-propyl butylethylthiocarbamate Tillam

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1.2ml	100μg/ml in methylbenzene	120	2-8℃	in stock	-
Kehua Intelligence	1.2ml	1000μg/ml in methanol	312	2-8℃	in stock	-
Kehua Intelligence	10mg	95%	240	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 34 33 0 0 0 0 0 0 0999 V2000 1.2530 -0.4827 0.3916 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1102 1.8497 -0.7736 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9349 1.0577 0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6846 0.0091 0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2004 -1.0562 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0113 -2.1442 0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7361 2.1949 -0.4549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4522 0.9822 -0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5626 -3.1583 -0.5622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8233 3.2726 0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9661 -0.1497 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8624 -1.3200 0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3092 -1.0550 -0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0946 -0.4476 1.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5347 0.4767 1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3645 -1.5193 -0.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8270 -0.5816 -1.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8439 -1.6894 0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3800 -2.6590 1.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2580 2.6162 -1.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7331 1.8505 -0.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7532 -3.6523 -1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1366 -3.9277 -0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2253 -2.6773 -1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3039 2.8980 1.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8276 3.6353 0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4061 4.1228 0.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3031 0.7637 0.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0189 0.0147 -1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8163 -1.4942 1.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5278 -2.2395 -0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6937 -0.1615 0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9399 -1.9028 0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 -0.9100 -1.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 9 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 10 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

S-propyl N-butyl-N-ethylcarbamothioate

4.2 InChI

InChI=1S/C10H21NOS/c1-4-7-8-11(6-3)10(12)13-9-5-2/h4-9H2,1-3H3

4.3 InChIKey

SGEJQUSYQTVSIU-UHFFFAOYSA-N

4.4 Canonical SMILES

CCCCN(CC)C(=O)SCCC

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)