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NMPD
CAS: 77-49-6 | C4H9NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
77-49-6
Molecular Formula:
C4H9NO4
Molecular Weight:
135.119 g/mol
Names and Synonyms:
NMPD
2-Methyl-2-Nitro-1,3-Propanediol
1,3-Propanediol, 2-methyl-2-nitro-
2-Methyl-2-nitro-1,3-propanediol
1,1-Dimethylol-1-nitroethane
2-Nitro-2-methyl-1,3-propanediol
Nitroisobutylglycol
NSC 5372
Identifiers:
SMILES:
CC(CO)(CO)[N+](=O)[O-]
InChI:
InChI=1S/C4H9NO4/c1-4(2-6,3-7)5(8)9/h6-7H,2-3H2,1H3
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 |
|---|
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 135.119 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 135.053157768 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 83.6 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.9936 | RDKit |
| molecular_mass | 135.12 g/mol | Legacy Database |
| cas-canonical-smile | O=N(=O)C(C)(CO)CO None | Legacy Database |
| cas-inchi | InChI=1S/C4H9NO4/c1-4(2-6,3-7)5(8)9/h6-7H,2-3H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=LOTYADDQWWVBDJ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 150.1 °C None | Legacy Database |
| cas-name | 2-Methyl-2-nitro-1,3-propanediol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.57099999999999 | RDKit |
