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Butyl Nitrite
CAS: 544-16-1 | C4H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
544-16-1
Molecular Formula:
C4H9NO2
Molecular Weight:
103.121 g/mol
Names and Synonyms:
Butyl Nitrite
NSC 8426
n-Butyl nitrite
Butyl nitrite
Nitrous acid, butyl ester
Identifiers:
SMILES:
CCCCON=O
InChI:
InChI=1S/C4H9NO2/c1-2-3-4-7-5-6/h2-4H2,1H3
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 |
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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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 103.121 g/mol | RDKit |
| Exact | Exact Molecular Weight | 103.063328528 g/mol | RDKit |
| Heavy | Heavy Atom Count | 7 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 4 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 38.66 Ų | RDKit |
| Physical Properties | LogP | 1.4845 | RDKit |
| molecular_mass | 103.12 g/mol | Legacy Database | |
| cas-boiling-point | 78 °C | Legacy Database | |
| cas-canonical-smile | O=NOCCCC | Legacy Database | |
| cas-inchi | InChI=1S/C4H9NO2/c1-2-3-4-7-5-6/h2-4H2,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=JQJPBYFTQAANLE-UHFFFAOYSA-N | Legacy Database | |
| cas-name | Butyl nitrite | Legacy Database | |
| Molar | Molar Refractivity | 26.65499999999999 | RDKit |
