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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
Names and Synonyms:
S-Ethyl Dipropylthiocarbamate
Carbamothioic acid, N,N-dipropyl-, S-ethyl ester
Carbamic acid, dipropylthio-, S-ethyl ester
Carbamothioic acid, dipropyl-, S-ethyl ester
R 1608
Eptam
S-Ethyl dipropylthiocarbamate
Stauffer R 1608
EPTC (herbicide)
FDA 1541
Eptam 6E
Torbin
Niptan
Alirox
EPTC
NSC 40486
Identifiers:
SMILES:
CCCN(CCC)C(=O)SCC
InChI:
InChI=1S/C9H19NOS/c1-4-7-10(8-5-2)9(11)12-6-3/h4-8H2,1-3H3
Key Properties
Boiling Point
127 °C @ Press: 20 Torr
CAS Common Chemistry
Melting Point
<25 °C
CAS Common Chemistry
Density
0.96 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 | 189.32 g/mol | CAS Common Chemistry |
| 189.32399999999998 g/mol | RDKit | |
| 189.118735228 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.955 g/cm3 @ Temp: 30 °C | CAS Common Chemistry | |
| Boiling Point | 127 °C @ Press: 20 Torr | 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 |
| LogP | 2.9815000000000014 | RDKit |
| Molar Refractivity | 55.683000000000035 | RDKit |
