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1-Isothiocyanatooctane
CAS: 4430-45-9 | C9H17NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4430-45-9
Molecular Formula:
C9H17NS
Molecular Mass:
171.31 g/mol
Names and Synonyms:
1-Isothiocyanatooctane
Octane, 1-isothiocyanato-
Isothiocyanic acid, octyl ester
1-Isothiocyanatooctane
Octyl isothiocyanate
n-Octyl isothiocyanate
1-Octyl isothiocyanate
Identifiers:
SMILES:
CCCCCCCCN=C=S
InChI:
InChI=1S/C9H17NS/c1-2-3-4-5-6-7-8-10-9-11/h2-8H2,1H3
Key Properties
Boiling Point
123 °C @ Press: 12 Torr
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 | 171.31 g/mol | CAS Common Chemistry |
| 171.30900000000003 g/mol | RDKit | |
| 171.108170544 g/mol | RDKit | |
| Boiling Point | 123 °C @ Press: 12 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 53.26900000000004 | RDKit |
