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Thiocyanic Acid, Pentyl Ester
CAS: 32446-40-5 | C6H11NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
32446-40-5
Molecular Formula:
C6H11NS
Molecular Mass:
129.23 g/mol
Names and Synonyms:
Thiocyanic Acid, Pentyl Ester
Thiocyanic acid, pentyl ester
Pentane, 1-thiocyanato-
Amyl thiocyanate
Pentyl thiocyanate
n-Pentyl thiocyanate
1-Thiocyanatopentane
Identifiers:
SMILES:
CCCCCSC#N
InChI:
InChI=1S/C6H11NS/c1-2-3-4-5-8-6-7/h2-5H2,1H3
Key Properties
Boiling Point
90-91 °C @ Press: 16 Torr
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 | 129.23 g/mol | CAS Common Chemistry |
| 129.228 g/mol | RDKit | |
| 129.061220352 g/mol | RDKit | |
| 129.221 g/mol | chempirical lib | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9412 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 90-91 °C @ Press: 16 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CSCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H11NS/c1-2-3-4-5-8-6-7/h2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HHAHSQJCFOPSFV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Thiocyanic acid, pentyl ester | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | chempirical lib | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| 5 | chempirical lib | |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| 37.3 Ų | chempirical lib | |
| LogP | 2.390880000000001 | RDKit |
| 2.3909 | RDKit | |
| 2.28 | chempirical lib | |
| Molar Refractivity | 37.596000000000004 | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib |
Related Molecules
Other compounds with formula C6H11NS
