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Molecule
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
Identifiers
CAS Registry Number
1114-71-2
SMILES
CCCCN(CC)C(=O)SCCC
InChI Key
SGEJQUSYQTVSIU-UHFFFAOYSA-N
InChI
InChI=1S/C10H21NOS/c1-4-7-8-11(6-3)10(12)13-9-5-2/h4-9H2,1-3H3
Names and Synonyms
- S-Propyl-N-Butyl-N-Ethylthiocarbamate Common Name
- Carbamothioic acid, N-butyl-N-ethyl-, S-propyl ester Synonym
- Carbamic acid, butylethylthio-, S-propyl ester Synonym
- Carbamothioic acid, butylethyl-, S-propyl ester Synonym
- R 2061 Synonym
- PEBC Synonym
- Pebulate Synonym
- S-Propyl butylethylthiocarbamate Synonym
- Stauffer R 2061 Synonym
- Tillam Synonym
- S-Propyl-N-ethyl-N-butylthiocarbamate Synonym
- Butylethylthiocarbamic acid S-propyl ester Synonym
- Stauffer 2061 Synonym
- S-Propyl-N-butyl-N-ethylthiocarbamate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.35 g/mol | CAS Common Chemistry |
| 203.35099999999997 g/mol | RDKit | |
| 203.351 g/mol | RDKit | |
| 203.344 g/mol | chempirical lib | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.9458 g/cm3 @ 30 °C | 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 |
| 20.31 Ų | RDKit | |
| LogP | 3.3716000000000026 | RDKit |
| 3.3716 | RDKit | |
| Molar Refractivity | 60.30000000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 203.134385292 g/mol | RDKit |
| Boiling Point | 142 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
External Resources
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MW = 203.35 g/mol; density = 0.950 g/mL. Edit any field — others recompute live.
