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Molecule
1,1-Diethoxyethane
CAS: 105-57-7 · C6H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 105-57-7
- Molecular Formula
- C6H14O2
- Molecular Mass
- 118.18 g/mol
Identifiers
CAS Registry Number
105-57-7
SMILES
CCOC(C)OCC
InChI Key
DHKHKXVYLBGOIT-UHFFFAOYSA-N
InChI
InChI=1S/C6H14O2/c1-4-7-6(3)8-5-2/h6H,4-5H2,1-3H3
Names and Synonyms
- 1,1-Diethoxyethane Systematic Name
- Ethane, 1,1-diethoxy- Synonym
- Acetaldehyde, diethyl acetal Synonym
- 1,1-Diethoxyethane Synonym
- Acetal Synonym
- Diethyl acetal Synonym
- Ethylidene diethyl ether Synonym
- Acetaldehyde ethyl acetal Synonym
- Ethanal diethyl acetal Synonym
- NSC 7624 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 118.18 g/mol | CAS Common Chemistry |
| 118.176 g/mol | RDKit | |
| Density | 0.83 g/cm³ | CAS Common Chemistry |
| 0.8254 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,1-Diethoxyethane | CAS Common Chemistry |
| Canonical SMILES | O(CC)C(OCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H14O2/c1-4-7-6(3)8-5-2/h6H,4-5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DHKHKXVYLBGOIT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -100 °C | CAS Common Chemistry |
| Name | Diethyl acetal | CAS Common Chemistry |
| 1,1-Diethoxyethane | CAS Common Chemistry | |
| Heavy Atom Count | 8 | 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 | 1.4054 | RDKit |
| Molar Refractivity | 32.713999999999984 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 118.099379688 g/mol | RDKit |
| Boiling Point | -23 °C @ 1.0 Torr | CAS Common Chemistry |
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 |
|---|
200 ppm
180
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140
120
100
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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 = 118.18 g/mol; density = 0.830 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H14O2.
