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Molecule
1-Isothiocyanatooctane
CAS: 4430-45-9 · C9H17NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4430-45-9
- Molecular Formula
- C9H17NS
- Molecular Mass
- 171.31 g/mol
Identifiers
CAS Registry Number
4430-45-9
SMILES
CCCCCCCCN=C=S
InChI Key
YEZHGQZHWKJPCM-UHFFFAOYSA-N
InChI
InChI=1S/C9H17NS/c1-2-3-4-5-6-7-8-10-9-11/h2-8H2,1H3
Names and Synonyms
- 1-Isothiocyanatooctane Systematic Name
- Octane, 1-isothiocyanato- Synonym
- Isothiocyanic acid, octyl ester Synonym
- 1-Isothiocyanatooctane Synonym
- Octyl isothiocyanate Synonym
- n-Octyl isothiocyanate Synonym
- 1-Octyl isothiocyanate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.31 g/mol | CAS Common Chemistry |
| 171.30900000000003 g/mol | RDKit | |
| 171.309 g/mol | RDKit | |
| 171.302 g/mol | chempirical lib | |
| Canonical SMILES | S=C=NCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H17NS/c1-2-3-4-5-6-7-8-10-9-11/h2-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YEZHGQZHWKJPCM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Isothiocyanatooctane | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.36 Ų | RDKit |
| LogP | 3.4497000000000027 | RDKit |
| 3.4497 | RDKit | |
| 3.45 | chempirical lib | |
| Molar Refractivity | 53.26900000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 171.108170544 g/mol | RDKit |
| Boiling Point | 123 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 171.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H17NS.
