Back to Search
Butyl Isothiocyanate
CAS: 592-82-5 | C5H9NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
592-82-5
Molecular Formula:
C5H9NS
Molecular Weight:
115.201 g/mol
Names and Synonyms:
Butyl Isothiocyanate
Butane, 1-isothiocyanato-
Isothiocyanic acid, butyl ester
1-Isothiocyanatobutane
Butyl isothiocyanate
Butyl mustard oil
n-Butyl isothiocyanate
NSC 194808
Identifiers:
SMILES:
CCCCN=C=S
InChI:
InChI=1S/C5H9NS/c1-2-3-4-6-5-7/h2-4H2,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 115.20 g/mol | Legacy Database |
| density | 0.95 g/cm³ | Legacy Database |
| cas-boiling-point | 168 °C None | Legacy Database |
| cas-canonical-smile | S=C=NCCCC None | Legacy Database |
| cas-density | 0.9546 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H9NS/c1-2-3-4-6-5-7/h2-4H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=LIMQQADUEULBSO-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 115 °C None | Legacy Database |
| cas-name | Butyl isothiocyanate None | Legacy Database |
| LogP | 1.8893 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 115.201 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 115.045570288 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 12.36 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.801 | RDKit |
