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Molecule
3-(Dimethylamino)-1,2-Propanediol
CAS: 623-57-4 · C5H13NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 623-57-4
- Molecular Formula
- C5H13NO2
- Molecular Mass
- 119.16 g/mol
Identifiers
CAS Registry Number
623-57-4
SMILES
CN(C)CC(O)CO
InChI Key
QCMHUGYTOGXZIW-UHFFFAOYSA-N
InChI
InChI=1S/C5H13NO2/c1-6(2)3-5(8)4-7/h5,7-8H,3-4H2,1-2H3
Names and Synonyms
- 3-(Dimethylamino)-1,2-Propanediol Synonym
- 1,2-Propanediol, 3-(dimethylamino)- Synonym
- 3-(Dimethylamino)-1,2-propanediol Synonym
- Methicol Synonym
- 1,2-Dihydroxy-3-(dimethylamino)propane Synonym
- (±)-3-(Dimethylamino)-1,2-propanediol Synonym
- NSC 8655 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 119.16 g/mol | CAS Common Chemistry |
| 119.16399999999997 g/mol | RDKit | |
| 119.164 g/mol | RDKit | |
| Boiling Point | 216-220 °C | CAS Common Chemistry |
| Canonical SMILES | OCC(O)CN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H13NO2/c1-6(2)3-5(8)4-7/h5,7-8H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QCMHUGYTOGXZIW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(Dimethylamino)-1,2-propanediol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.7 Ų | RDKit |
| 43.47 Ų | chempirical lib | |
| LogP | -1.0988 | RDKit |
| Molar Refractivity | 31.64659999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 119.094628656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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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.
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MW = 119.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H13NO2.
