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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 Mass:
143.26 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
Key Properties
Boiling Point
210 °C
CAS Common Chemistry
Melting Point
83 °C
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 | 143.26 g/mol | CAS Common Chemistry |
| 143.255 g/mol | RDKit | |
| 143.076870416 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 44.035000000000025 | RDKit |
