Back to Search
Molecule
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
Identifiers
CAS Registry Number
77-49-6
SMILES
CC(CO)(CO)[N+](=O)[O-]
InChI Key
LOTYADDQWWVBDJ-UHFFFAOYSA-N
InChI
InChI=1S/C4H9NO4/c1-4(2-6,3-7)5(8)9/h6-7H,2-3H2,1H3
Names and Synonyms
- 2-Methyl-2-Nitro-1,3-Propanediol Synonym
- 1,3-Propanediol, 2-methyl-2-nitro- Synonym
- 2-Methyl-2-nitro-1,3-propanediol Synonym
- 1,1-Dimethylol-1-nitroethane Synonym
- 2-Nitro-2-methyl-1,3-propanediol Synonym
- NMPD Synonym
- Nitroisobutylglycol Synonym
- NSC 5372 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.12 g/mol | CAS Common Chemistry |
| 135.119 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 |
| 78.76 Ų | chempirical lib | |
| LogP | -0.9936 | RDKit |
| Molar Refractivity | 29.57099999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 135.053157768 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 135.12 g/mol. Edit any field — others recompute live.
