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Diethoxymethane
CAS: 462-95-3 | C5H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
462-95-3
Molecular Formula:
C5H12O2
Molecular Weight:
104.149 g/mol
Names and Synonyms:
Diethoxymethane
(Ethoxymethoxy)ethane
NSC 6754
3,5-Dioxaheptane
1,1-Diethoxymethane
Ethoxymethyl ethyl ether
Formaldehyde diethyl acetal
Diethylformal
Ethylal
Diethoxymethane
1,1′-[Methylenebis(oxy)]bis[ethane]
Methane, diethoxy-
Ethane, 1,1′-[methylenebis(oxy)]bis-
Identifiers:
SMILES:
CCOCOCC
InChI:
InChI=1S/C5H12O2/c1-3-6-5-7-4-2/h3-5H2,1-2H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.0169000000000001 | RDKit |
| molecular_mass | 104.15 g/mol | Legacy Database |
| density | 0.79 g/cm³ | Legacy Database |
| cas-boiling-point | 88 °C None | Legacy Database |
| cas-canonical-smile | O(COCC)CC None | Legacy Database |
| cas-density | 0.7879 g/cm3 @ Temp: 20.0 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H12O2/c1-3-6-5-7-4-2/h3-5H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=KLKFAASOGCDTDT-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -66.5 °C None | Legacy Database |
| cas-name | Diethoxymethane None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.118999999999986 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 104.149 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 104.083729624 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 18.46 Ų | RDKit |
