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Molecule
1,3-Diethoxy-2-Propanol
CAS: 4043-59-8 · C7H16O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4043-59-8
- Molecular Formula
- C7H16O3
- Molecular Mass
- 148.20 g/mol
Identifiers
CAS Registry Number
4043-59-8
SMILES
CCOCC(O)COCC
InChI Key
WIHIUTUAHOZVLE-UHFFFAOYSA-N
InChI
InChI=1S/C7H16O3/c1-3-9-5-7(8)6-10-4-2/h7-8H,3-6H2,1-2H3
Names and Synonyms
- 1,3-Diethoxy-2-Propanol Systematic Name
- 2-Propanol, 1,3-diethoxy- Synonym
- 1,3-Diethoxy-2-propanol Synonym
- Glycerol α,γ-diethyl ether Synonym
- Diethylin Synonym
- Glycerol 1,3-bis(ethyl ether) Synonym
- Glycerol 1,3-diethyl ether Synonym
- 1,3-Glycerin diethyl ether Synonym
- 1,3-Diethyl glycerin ether Synonym
- NSC 403841 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.20 g/mol | CAS Common Chemistry |
| 148.20199999999997 g/mol | RDKit | |
| 148.202 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.9514 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | OC(COCC)COCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H16O3/c1-3-9-5-7(8)6-10-4-2/h7-8H,3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WIHIUTUAHOZVLE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Diethoxy-2-propanol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 38.69 Ų | RDKit |
| LogP | 0.42029999999999995 | RDKit |
| 0.4203 | RDKit | |
| Molar Refractivity | 38.9928 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 148.109944372 g/mol | RDKit |
| Boiling Point | 61.5-62 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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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Quick conversion
MW = 148.20 g/mol; density = 0.950 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H16O3.
