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Pentyl Isothiocyanate
CAS: 629-12-9 | C6H11NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
629-12-9
Molecular Formula:
C6H11NS
Molecular Mass:
129.23 g/mol
Names and Synonyms:
Pentyl Isothiocyanate
Pentane, 1-isothiocyanato-
Isothiocyanic acid, pentyl ester
1-Isothiocyanatopentane
Pentyl isothiocyanate
n-Pentyl isothiocyanate
Amyl isothiocyanate
1-Pentyl isothiocyanate
Identifiers:
SMILES:
CCCCCN=C=S
InChI:
InChI=1S/C6H11NS/c1-2-3-4-5-7-6-8/h2-5H2,1H3
Key Properties
Boiling Point
91-94 °C @ Press: 28-30 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 | 129.23 g/mol | CAS Common Chemistry |
| 129.228 g/mol | RDKit | |
| 129.061220352 g/mol | RDKit | |
| Boiling Point | 91-94 °C @ Press: 28-30 Torr | CAS Common Chemistry |
| Canonical SMILES | S=C=NCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H11NS/c1-2-3-4-5-7-6-8/h2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SGHJUJBYMSVAJY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pentyl isothiocyanate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.36 Ų | RDKit |
| LogP | 2.2794 | RDKit |
| Molar Refractivity | 39.41800000000001 | RDKit |
