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2-Methyl-2-Nitro-1,3-Propanediol
CAS: 77-49-6 | C4H9NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
77-49-6
Molecular Formula:
C4H9NO4
Molecular Mass:
135.12 g/mol
Names and Synonyms:
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
NMPD
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
Key Properties
Melting Point
150.1 °C
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 | 135.12 g/mol | CAS Common Chemistry |
| 135.119 g/mol | RDKit | |
| 135.053157768 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C(C)(CO)CO | CAS Common Chemistry |
| InChI | InChI=1S/C4H9NO4/c1-4(2-6,3-7)5(8)9/h6-7H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LOTYADDQWWVBDJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 150.1 °C | CAS Common Chemistry |
| Name | 2-Methyl-2-nitro-1,3-propanediol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 83.6 Ų | RDKit |
| LogP | -0.9936 | RDKit |
| Molar Refractivity | 29.57099999999999 | RDKit |
