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Molecule
Heptyl Isothiocyanate
CAS: 4426-83-9 · C8H15NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4426-83-9
- Molecular Formula
- C8H15NS
- Molecular Mass
- 157.28 g/mol
Identifiers
CAS Registry Number
4426-83-9
SMILES
CCCCCCCN=C=S
InChI Key
LIPUQNPCPLDDBO-UHFFFAOYSA-N
InChI
InChI=1S/C8H15NS/c1-2-3-4-5-6-7-9-8-10/h2-7H2,1H3
Names and Synonyms
- Heptyl Isothiocyanate Synonym
- Heptane, 1-isothiocyanato- Synonym
- Isothiocyanic acid, heptyl ester Synonym
- 1-Isothiocyanatoheptane Synonym
- Heptyl isothiocyanate Synonym
- 1-Heptyl isothiocyanate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.28 g/mol | CAS Common Chemistry |
| 157.282 g/mol | RDKit | |
| 157.275 g/mol | chempirical lib | |
| 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 |
| 3.0596 | RDKit | |
| 3.06 | chempirical lib | |
| Molar Refractivity | 48.65200000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 157.09252048 g/mol | RDKit |
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 = 157.28 g/mol. Edit any field — others recompute live.
