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Hexyl Isothiocyanate
CAS: 4404-45-9 | C7H13NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4404-45-9
Molecular Formula:
C7H13NS
Molecular Weight:
143.255 g/mol
Names and Synonyms:
Hexyl Isothiocyanate
Hexane, 1-isothiocyanato-
Isothiocyanic acid, hexyl ester
1-Isothiocyanatohexane
Hexyl isothiocyanate
n-Hexyl isothiocyanate
1-Hexyl isothiocyanate
Identifiers:
SMILES:
CCCCCCN=C=S
InChI:
InChI=1S/C7H13NS/c1-2-3-4-5-6-8-7-9/h2-6H2,1H3
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 | 143.26 g/mol | Legacy Database |
| cas-boiling-point | 210 °C None | Legacy Database |
| cas-canonical-smile | S=C=NCCCCCC None | Legacy Database |
| cas-inchi | InChI=1S/C7H13NS/c1-2-3-4-5-6-8-7-9/h2-6H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=WXYAXKKXIGHXDS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 83 °C None | Legacy Database |
| cas-name | Hexyl isothiocyanate None | Legacy Database |
| LogP | 2.669500000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 143.255 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 143.076870416 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 5 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 | 44.035000000000025 | RDKit |
