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Molecule
1-Ethoxy-2-Propanol
CAS: 1569-02-4 · C5H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1569-02-4
- Molecular Formula
- C5H12O2
- Molecular Mass
- 104.15 g/mol
Identifiers
CAS Registry Number
1569-02-4
SMILES
CCOCC(C)O
InChI Key
JOLQKTGDSGKSKJ-UHFFFAOYSA-N
InChI
InChI=1S/C5H12O2/c1-3-7-4-5(2)6/h5-6H,3-4H2,1-2H3
Names and Synonyms
- 1-Ethoxy-2-Propanol Synonym
- 2-Propanol, 1-ethoxy- Synonym
- 1-Ethoxy-2-propanol Synonym
- NSC 2404 Synonym
- Ethyl Proxitol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 104.15 g/mol | CAS Common Chemistry |
| 104.14899999999999 g/mol | RDKit | |
| 104.149 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.9028 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 131 °C | CAS Common Chemistry |
| Canonical SMILES | OC(C)COCC | CAS Common Chemistry |
| InChI | InChI=1S/C5H12O2/c1-3-7-4-5(2)6/h5-6H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JOLQKTGDSGKSKJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Ethoxy-2-propanol | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 0.4037 | RDKit |
| Molar Refractivity | 28.173799999999986 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 104.083729624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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
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MW = 104.15 g/mol; density = 0.900 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H12O2.
