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Molecule
Butyl Isocyanate
CAS: 111-36-4 · C5H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 111-36-4
- Molecular Formula
- C5H9NO
- Molecular Mass
- 99.13 g/mol
Identifiers
CAS Registry Number
111-36-4
SMILES
CCCCN=C=O
InChI Key
HNHVTXYLRVGMHD-UHFFFAOYSA-N
InChI
InChI=1S/C5H9NO/c1-2-3-4-6-5-7/h2-4H2,1H3
Names and Synonyms
- Butyl Isocyanate Common Name
- Butane, 1-isocyanato- Synonym
- Isocyanic acid, butyl ester Synonym
- 1-Isocyanatobutane Synonym
- Butyl isocyanate Synonym
- n-Butyl isocyanate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 99.13 g/mol | CAS Common Chemistry |
| 99.13299999999998 g/mol | RDKit | |
| 99.133 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.9 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 115 °C | CAS Common Chemistry |
| Canonical SMILES | O=C=NCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C5H9NO/c1-2-3-4-6-5-7/h2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HNHVTXYLRVGMHD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <-70 °C | CAS Common Chemistry |
| Name | Butyl isocyanate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.43 Ų | RDKit |
| LogP | 1.1223 | RDKit |
| Molar Refractivity | 27.89649999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 99.068413908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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 = 99.13 g/mol; density = 0.900 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H9NO.
