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Tris(Hydroxymethyl)Nitromethane
CAS: 126-11-4 | C4H9NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
126-11-4
Molecular Formula:
C4H9NO5
Molecular Mass:
151.12 g/mol
Names and Synonyms:
Tris(Hydroxymethyl)Nitromethane
1,3-Propanediol, 2-(hydroxymethyl)-2-nitro-
2-(Hydroxymethyl)-2-nitro-1,3-propanediol
Isobutylglycerol, nitro-
2-Nitro-2-(hydroxymethyl)-1,3-propanediol
Trihydroxymethylnitromethane
Trimethylolnitromethane
Tris(hydroxymethyl)nitromethane
Nitroisobutylglycerol
2-(Hydroxymethyl)-2-nitropropanediol
Nitrotris(hydroxymethyl)methane
1,3-Dihydroxy-2-(hydroxymethyl)-2-nitropropane
Tris Nitro
Nitrotrimethylolmethane
NSC 17675
NSC 2344
1-Nitro-1,1,1-tris(hydroxymethyl)methane
Identifiers:
SMILES:
O=[N+]([O-])C(CO)(CO)CO
InChI:
InChI=1S/C4H9NO5/c6-1-4(2-7,3-8)5(9)10/h6-8H,1-3H2
Key Properties
Melting Point
165 °C
CAS Common Chemistry
Density
1.46 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 | 151.12 g/mol | CAS Common Chemistry |
| 151.118 g/mol | RDKit | |
| 151.048072388 g/mol | RDKit | |
| Density | 1.46 g/cm³ | CAS Common Chemistry |
| 1.458 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=N(=O)C(CO)(CO)CO | CAS Common Chemistry |
| InChI | InChI=1S/C4H9NO5/c6-1-4(2-7,3-8)5(9)10/h6-8H,1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OLQJQHSAWMFDJE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 165 °C | CAS Common Chemistry |
| Name | Tris(hydroxymethyl)nitromethane | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 103.83000000000001 Ų | RDKit |
| LogP | -2.0212 | RDKit |
| Molar Refractivity | 30.982799999999987 | RDKit |
