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1,3-Dimethoxy-2-Propanol
CAS: 623-69-8 | C5H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
623-69-8
Molecular Formula:
C5H12O3
Molecular Mass:
120.15 g/mol
Names and Synonyms:
1,3-Dimethoxy-2-Propanol
2-Propanol, 1,3-dimethoxy-
1,3-Dimethoxy-2-propanol
Glycerol 1,3-dimethyl ether
1,3-Dimethoxy-2-hydroxypropane
NSC 263483
1,3-Dimethoxypropane-2-ol
Identifiers:
SMILES:
COCC(O)COC
InChI:
InChI=1S/C5H12O3/c1-7-3-5(6)4-8-2/h5-6H,3-4H2,1-2H3
Key Properties
Boiling Point
169 °C
CAS Common Chemistry
Density
1.01 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 | 120.15 g/mol | CAS Common Chemistry |
| 120.148 g/mol | RDKit | |
| 120.078644244 g/mol | RDKit | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.0085 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 169 °C | CAS Common Chemistry |
| Canonical SMILES | OC(COC)COC | CAS Common Chemistry |
| InChI | InChI=1S/C5H12O3/c1-7-3-5(6)4-8-2/h5-6H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZESKRVSPQJVIMH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Dimethoxy-2-propanol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 38.69 Ų | RDKit |
| LogP | -0.3598999999999999 | RDKit |
| Molar Refractivity | 29.758799999999983 | RDKit |
