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Molecule
Diethoxymethane
CAS: 462-95-3 · C5H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 462-95-3
- Molecular Formula
- C5H12O2
- Molecular Mass
- 104.15 g/mol
Identifiers
CAS Registry Number
462-95-3
SMILES
CCOCOCC
InChI Key
KLKFAASOGCDTDT-UHFFFAOYSA-N
InChI
InChI=1S/C5H12O2/c1-3-6-5-7-4-2/h3-5H2,1-2H3
Names and Synonyms
- Diethoxymethane Common Name
- Ethane, 1,1′-[methylenebis(oxy)]bis- Synonym
- Methane, diethoxy- Synonym
- 1,1′-[Methylenebis(oxy)]bis[ethane] Synonym
- Diethoxymethane Synonym
- Ethylal Synonym
- Diethylformal Synonym
- Formaldehyde diethyl acetal Synonym
- Ethoxymethyl ethyl ether Synonym
- 1,1-Diethoxymethane Synonym
- 3,5-Dioxaheptane Synonym
- NSC 6754 Synonym
- (Ethoxymethoxy)ethane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 104.15 g/mol | CAS Common Chemistry |
| 104.149 g/mol | RDKit | |
| Density | 0.79 g/cm³ | CAS Common Chemistry |
| 0.7879 g/cm3 @ 20.0 °C | CAS Common Chemistry | |
| Boiling Point | 88 °C | CAS Common Chemistry |
| Canonical SMILES | O(COCC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C5H12O2/c1-3-6-5-7-4-2/h3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KLKFAASOGCDTDT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -66.5 °C | CAS Common Chemistry |
| Name | Diethoxymethane | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 1.0169000000000001 | RDKit |
| 1.0169 | RDKit | |
| Molar Refractivity | 28.118999999999986 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
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8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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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Quick conversion
MW = 104.15 g/mol; density = 0.790 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H12O2.
