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Molecule
Octyl Isocyanate
CAS: 3158-26-7 · C9H17NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3158-26-7
- Molecular Formula
- C9H17NO
- Molecular Mass
- 155.24 g/mol
Identifiers
CAS Registry Number
3158-26-7
SMILES
CCCCCCCCN=C=O
InChI Key
DYQFCTCUULUMTQ-UHFFFAOYSA-N
InChI
InChI=1S/C9H17NO/c1-2-3-4-5-6-7-8-10-9-11/h2-8H2,1H3
Names and Synonyms
- Octyl Isocyanate Common Name
- Octane, 1-isocyanato- Synonym
- Isocyanic acid, octyl ester Synonym
- 1-Isocyanatooctane Synonym
- Octyl isocyanate Synonym
- n-Octyl isocyanate Synonym
- 1-Octyl isocyanate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 155.24 g/mol | CAS Common Chemistry |
| 155.241 g/mol | RDKit | |
| Canonical SMILES | O=C=NCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H17NO/c1-2-3-4-5-6-7-8-10-9-11/h2-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DYQFCTCUULUMTQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Octyl isocyanate | 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 | 29.43 Ų | RDKit |
| LogP | 2.6827000000000014 | RDKit |
| 2.6827 | RDKit | |
| 2.56 | chempirical lib | |
| Molar Refractivity | 46.36450000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 155.131014164 g/mol | RDKit |
| Boiling Point | 94-95 °C @ 18 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 155.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H17NO.
