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Heptyl Isothiocyanate
CAS: 4426-83-9 | C8H15NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4426-83-9
Molecular Formula:
C8H15NS
Molecular Mass:
157.28 g/mol
Names and Synonyms:
Heptyl Isothiocyanate
Heptane, 1-isothiocyanato-
Isothiocyanic acid, heptyl ester
1-Isothiocyanatoheptane
Heptyl isothiocyanate
1-Heptyl isothiocyanate
Identifiers:
SMILES:
CCCCCCCN=C=S
InChI:
InChI=1S/C8H15NS/c1-2-3-4-5-6-7-9-8-10/h2-7H2,1H3
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 | 157.28 g/mol | CAS Common Chemistry |
| 157.282 g/mol | RDKit | |
| 157.09252048 g/mol | RDKit | |
| Canonical SMILES | S=C=NCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H15NS/c1-2-3-4-5-6-7-9-8-10/h2-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LIPUQNPCPLDDBO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Heptyl isothiocyanate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.36 Ų | RDKit |
| LogP | 3.0596000000000014 | RDKit |
| Molar Refractivity | 48.65200000000004 | RDKit |
