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3-Methoxy-1,2-Propanediol
CAS: 623-39-2 | C4H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
623-39-2
Molecular Formula:
C4H10O3
Molecular Mass:
106.12 g/mol
Names and Synonyms:
3-Methoxy-1,2-Propanediol
1,2-Propanediol, 3-methoxy-
3-Methoxy-1,2-propanediol
Glycerin-α-monomethyl ether
Glycerol 1-monomethyl ether
NSC 6752
3-Methoxy-1,2-dihydroxypropane
1-Methoxy-2,3-propanediol
Identifiers:
SMILES:
COCC(O)CO
InChI:
InChI=1S/C4H10O3/c1-7-3-4(6)2-5/h4-6H,2-3H2,1H3
Key Properties
Boiling Point
220 °C
CAS Common Chemistry
Density
1.12 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 | 106.12 g/mol | CAS Common Chemistry |
| 106.121 g/mol | RDKit | |
| 106.06299418 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.1197 g/cm3 @ Temp: 17 °C | CAS Common Chemistry | |
| Boiling Point | 220 °C | CAS Common Chemistry |
| Canonical SMILES | OCC(O)COC | CAS Common Chemistry |
| InChI | InChI=1S/C4H10O3/c1-7-3-4(6)2-5/h4-6H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PSJBSUHYCGQTHZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Methoxy-1,2-propanediol | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.69 Ų | RDKit |
| LogP | -1.0139999999999998 | RDKit |
| Molar Refractivity | 24.96859999999999 | RDKit |
