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Molecule
S-Ethyl Dipropylthiocarbamate
CAS: 759-94-4 · C9H19NOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 759-94-4
- Molecular Formula
- C9H19NOS
- Molecular Mass
- 189.32 g/mol
Identifiers
CAS Registry Number
759-94-4
SMILES
CCCN(CCC)C(=O)SCC
InChI Key
GUVLYNGULCJVDO-UHFFFAOYSA-N
InChI
InChI=1S/C9H19NOS/c1-4-7-10(8-5-2)9(11)12-6-3/h4-8H2,1-3H3
Names and Synonyms
- S-Ethyl Dipropylthiocarbamate Common Name
- Carbamothioic acid, N,N-dipropyl-, S-ethyl ester Synonym
- Carbamic acid, dipropylthio-, S-ethyl ester Synonym
- Carbamothioic acid, dipropyl-, S-ethyl ester Synonym
- R 1608 Synonym
- Eptam Synonym
- S-Ethyl dipropylthiocarbamate Synonym
- Stauffer R 1608 Synonym
- EPTC (herbicide) Synonym
- FDA 1541 Synonym
- Eptam 6E Synonym
- Torbin Synonym
- Niptan Synonym
- Alirox Synonym
- EPTC Synonym
- NSC 40486 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.32 g/mol | CAS Common Chemistry |
| 189.32399999999998 g/mol | RDKit | |
| 189.324 g/mol | RDKit | |
| 189.317 g/mol | chempirical lib | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.955 g/cm3 @ 30 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(SCC)N(CCC)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H19NOS/c1-4-7-10(8-5-2)9(11)12-6-3/h4-8H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GUVLYNGULCJVDO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | S-Ethyl dipropylthiocarbamate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| 20.31 Ų | RDKit | |
| LogP | 2.9815000000000014 | RDKit |
| 2.9815 | RDKit | |
| Molar Refractivity | 55.683000000000035 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 189.118735228 g/mol | RDKit |
| Boiling Point | 127 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 189.32 g/mol; density = 0.960 g/mL. Edit any field — others recompute live.
