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Molecule
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 Mass
- 143.26 g/mol
Identifiers
CAS Registry Number
4404-45-9
SMILES
CCCCCCN=C=S
InChI Key
WXYAXKKXIGHXDS-UHFFFAOYSA-N
InChI
InChI=1S/C7H13NS/c1-2-3-4-5-6-8-7-9/h2-6H2,1H3
Names and Synonyms
- Hexyl Isothiocyanate Synonym
- Hexane, 1-isothiocyanato- Synonym
- Isothiocyanic acid, hexyl ester Synonym
- 1-Isothiocyanatohexane Synonym
- Hexyl isothiocyanate Synonym
- n-Hexyl isothiocyanate Synonym
- 1-Hexyl isothiocyanate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 143.26 g/mol | CAS Common Chemistry |
| 143.255 g/mol | RDKit | |
| 143.248 g/mol | chempirical lib | |
| Boiling Point | 210 °C | CAS Common Chemistry |
| Canonical SMILES | S=C=NCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H13NS/c1-2-3-4-5-6-8-7-9/h2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WXYAXKKXIGHXDS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 83 °C | CAS Common Chemistry |
| Name | Hexyl isothiocyanate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.36 Ų | RDKit |
| LogP | 2.669500000000001 | RDKit |
| 2.6695 | RDKit | |
| 2.67 | chempirical lib | |
| Molar Refractivity | 44.035000000000025 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 143.076870416 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 143.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H13NS.
