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Molecule
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
Identifiers
CAS Registry Number
2008-41-5
SMILES
CCSC(=O)N(CC(C)C)CC(C)C
InChI Key
BMTAFVWTTFSTOG-UHFFFAOYSA-N
InChI
InChI=1S/C11H23NOS/c1-6-14-11(13)12(7-9(2)3)8-10(4)5/h9-10H,6-8H2,1-5H3
Names and Synonyms
- Butylate Common Name
- Carbamothioic acid, N,N-bis(2-methylpropyl)-, S-ethyl ester Synonym
- Carbamic acid, diisobutylthio-, S-ethyl ester Synonym
- Carbamothioic acid, bis(2-methylpropyl)-, S-ethyl ester Synonym
- Ethyl N,N-diisobutylthiocarbamate Synonym
- Ethyl-N,N-diisobutyl thiolcarbamate Synonym
- Stauffer R 1910 Synonym
- R 1910 Synonym
- Butylate Synonym
- Sutan Synonym
- S-Ethyl diisobutylthiocarbamate Synonym
- S-Ethyl N,N-diisobutylthiolcarbamate Synonym
- S-Ethyl N,N-diisobutylthiocarbamate Synonym
- Butilate Synonym
- Diisocarb Synonym
- Anelda Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.38 g/mol | CAS Common Chemistry |
| 217.378 g/mol | RDKit | |
| 217.371 g/mol | chempirical lib | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9402 g/cm3 @ 25 °C | 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 |
| 20.31 Ų | RDKit | |
| LogP | 3.4735000000000023 | RDKit |
| 3.4735 | RDKit | |
| Molar Refractivity | 64.77700000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9091 | RDKit |
| 0.91 | chempirical lib | |
| Exact Mass | 217.150035356 g/mol | RDKit |
| Boiling Point | 137.5-138 °C @ 21 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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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 = 217.38 g/mol; density = 0.940 g/mL. Edit any field — others recompute live.
