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1-Isothiocyanatooctadecane
CAS: 2877-26-1 | C19H37NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2877-26-1
Molecular Formula:
C19H37NS
Molecular Mass:
311.58 g/mol
Names and Synonyms:
1-Isothiocyanatooctadecane
Octadecane, 1-isothiocyanato-
Isothiocyanic acid, octadecyl ester
1-Isothiocyanatooctadecane
Octadecyl isothiocyanate
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCCCN=C=S
InChI:
InChI=1S/C19H37NS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21/h2-18H2,1H3
Key Properties
Boiling Point
140-142 °C @ Press: 3 x 10-3 Torr
CAS Common Chemistry
Density
0.89 g/cm³
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 | 311.58 g/mol | CAS Common Chemistry |
| 311.5789999999999 g/mol | RDKit | |
| 311.264671184 g/mol | RDKit | |
| Density | 0.89 g/cm³ | CAS Common Chemistry |
| 0.8854 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 140-142 °C @ Press: 3 x 10-3 Torr | CAS Common Chemistry |
| Canonical SMILES | S=C=NCCCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C19H37NS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21/h2-18H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VJIRSSFEIRFISD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Isothiocyanatooctadecane | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 17 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.36 Ų | RDKit |
| LogP | 7.350700000000008 | RDKit |
| Molar Refractivity | 99.43900000000008 | RDKit |
