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Butylate
CAS: 2008-41-5 | C11H23NOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2008-41-5
Molecular Formula:
C11H23NOS
Molecular Mass:
217.38 g/mol
Names and Synonyms:
Butylate
Carbamothioic acid, N,N-bis(2-methylpropyl)-, S-ethyl ester
Carbamic acid, diisobutylthio-, S-ethyl ester
Carbamothioic acid, bis(2-methylpropyl)-, S-ethyl ester
Ethyl N,N-diisobutylthiocarbamate
Ethyl-N,N-diisobutyl thiolcarbamate
Stauffer R 1910
R 1910
Butylate
Sutan
S-Ethyl diisobutylthiocarbamate
S-Ethyl N,N-diisobutylthiolcarbamate
S-Ethyl N,N-diisobutylthiocarbamate
Butilate
Diisocarb
Anelda
Identifiers:
SMILES:
CCSC(=O)N(CC(C)C)CC(C)C
InChI:
InChI=1S/C11H23NOS/c1-6-14-11(13)12(7-9(2)3)8-10(4)5/h9-10H,6-8H2,1-5H3
Key Properties
Boiling Point
137.5-138 °C @ Press: 21 Torr
CAS Common Chemistry
Melting Point
<25 °C
CAS Common Chemistry
Density
0.94 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 | 217.38 g/mol | CAS Common Chemistry |
| 217.378 g/mol | RDKit | |
| 217.150035356 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9402 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 137.5-138 °C @ Press: 21 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(SCC)N(CC(C)C)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H23NOS/c1-6-14-11(13)12(7-9(2)3)8-10(4)5/h9-10H,6-8H2,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BMTAFVWTTFSTOG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Butylate | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 3.4735000000000023 | RDKit |
| Molar Refractivity | 64.77700000000004 | RDKit |
