Back to Search
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
Names and Synonyms:
Butyl Isocyanate
Butane, 1-isocyanato-
Isocyanic acid, butyl ester
1-Isocyanatobutane
Butyl isocyanate
n-Butyl isocyanate
Identifiers:
SMILES:
CCCCN=C=O
InChI:
InChI=1S/C5H9NO/c1-2-3-4-6-5-7/h2-4H2,1H3
Key Properties
Boiling Point
115 °C
CAS Common Chemistry
Melting Point
<-70 °C
CAS Common Chemistry
Density
0.90 g/cm³
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 | 99.13 g/mol | CAS Common Chemistry |
| 99.13299999999998 g/mol | RDKit | |
| 99.068413908 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 | RDKit |
