Back to Search
Thiocyanic Acid, Butyl Ester
CAS: 628-83-1 | C5H9NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
628-83-1
Molecular Formula:
C5H9NS
Molecular Mass:
115.20 g/mol
Names and Synonyms:
Thiocyanic Acid, Butyl Ester
Thiocyanic acid, butyl ester
Butane, 1-thiocyanato-
Butyl thiocyanate
1-Thiocyanobutane
n-Butyl thiocyanate
NSC 1478
Identifiers:
SMILES:
CCCCSC#N
InChI:
InChI=1S/C5H9NS/c1-2-3-4-7-5-6/h2-4H2,1H3
Key Properties
Boiling Point
186 °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 | 115.20 g/mol | CAS Common Chemistry |
| 115.201 g/mol | RDKit | |
| 115.045570288 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.9563 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 186 °C | CAS Common Chemistry |
| Canonical SMILES | N#CSCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C5H9NS/c1-2-3-4-7-5-6/h2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HXNXAEYAXNPLHJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Thiocyanic acid, butyl ester | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 2.00078 | RDKit |
| Molar Refractivity | 32.97899999999999 | RDKit |
