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Molecule
Tert-Butyl Nitrite
CAS: 540-80-7 · C4H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 540-80-7
- Molecular Formula
- C4H9NO2
- Molecular Mass
- 103.12 g/mol
Identifiers
CAS Registry Number
540-80-7
SMILES
CC(C)(C)ON=O
InChI Key
IOGXOCVLYRDXLW-UHFFFAOYSA-N
InChI
InChI=1S/C4H9NO2/c1-4(2,3)7-5-6/h1-3H3
Names and Synonyms
- Tert-Butyl Nitrite Common Name
- Nitrous acid, 1,1-dimethylethyl ester Synonym
- Nitrous acid, tert-butyl ester Synonym
- tert-Butyl nitrite Synonym
- α,α-Dimethylethyl nitrite Synonym
- 1,1-Dimethylethyl nitrite Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 103.12 g/mol | CAS Common Chemistry |
| 103.121 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tert-Butyl_nitrite | CAS Common Chemistry |
| Boiling Point | 63 °C | CAS Common Chemistry |
| Canonical SMILES | O=NOC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H9NO2/c1-4(2,3)7-5-6/h1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IOGXOCVLYRDXLW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | tert-Butyl nitrite | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 38.66 Ų | RDKit |
| LogP | 1.4829 | RDKit |
| Molar Refractivity | 26.63299999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 103.063328528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
External Resources
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MW = 103.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H9NO2.
