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S-Propyl-N-Butyl-N-Ethylthiocarbamate
CAS: 1114-71-2 | C10H21NOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1114-71-2
Molecular Formula:
C10H21NOS
Molecular Mass:
203.35 g/mol
Names and Synonyms:
S-Propyl-N-Butyl-N-Ethylthiocarbamate
Carbamothioic acid, N-butyl-N-ethyl-, S-propyl ester
Carbamic acid, butylethylthio-, S-propyl ester
Carbamothioic acid, butylethyl-, S-propyl ester
R 2061
PEBC
Pebulate
S-Propyl butylethylthiocarbamate
Stauffer R 2061
Tillam
S-Propyl-N-ethyl-N-butylthiocarbamate
Butylethylthiocarbamic acid S-propyl ester
Stauffer 2061
S-Propyl-N-butyl-N-ethylthiocarbamate
Identifiers:
SMILES:
CCCCN(CC)C(=O)SCCC
InChI:
InChI=1S/C10H21NOS/c1-4-7-8-11(6-3)10(12)13-9-5-2/h4-9H2,1-3H3
Key Properties
Boiling Point
142 °C @ Press: 20 Torr
CAS Common Chemistry
Melting Point
<25 °C
CAS Common Chemistry
Density
0.95 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.35 g/mol | CAS Common Chemistry |
| 203.35099999999997 g/mol | RDKit | |
| 203.134385292 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.9458 g/cm3 @ Temp: 30 °C | CAS Common Chemistry | |
| Boiling Point | 142 °C @ Press: 20 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(SCCC)N(CC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H21NOS/c1-4-7-8-11(6-3)10(12)13-9-5-2/h4-9H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SGEJQUSYQTVSIU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | S-Propyl-N-butyl-N-ethylthiocarbamate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| LogP | 3.3716000000000026 | RDKit |
| Molar Refractivity | 60.30000000000004 | RDKit |
