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Molecule
1,3-Dimethoxy-2-Propanol
CAS: 623-69-8 · C5H12O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 623-69-8
- Molecular Formula
- C5H12O3
- Molecular Mass
- 120.15 g/mol
Identifiers
CAS Registry Number
623-69-8
SMILES
COCC(O)COC
InChI Key
ZESKRVSPQJVIMH-UHFFFAOYSA-N
InChI
InChI=1S/C5H12O3/c1-7-3-5(6)4-8-2/h5-6H,3-4H2,1-2H3
Names and Synonyms
- 1,3-Dimethoxy-2-Propanol Synonym
- 2-Propanol, 1,3-dimethoxy- Synonym
- 1,3-Dimethoxy-2-propanol Synonym
- Glycerol 1,3-dimethyl ether Synonym
- 1,3-Dimethoxy-2-hydroxypropane Synonym
- NSC 263483 Synonym
- 1,3-Dimethoxypropane-2-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 120.15 g/mol | CAS Common Chemistry |
| 120.148 g/mol | RDKit | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.0085 g/cm3 @ 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 |
| -0.3599 | RDKit | |
| Molar Refractivity | 29.758799999999983 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 120.078644244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 120.15 g/mol; density = 1.010 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H12O3.
