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Molecule
1,1-Diethoxycyclohexane
CAS: 1670-47-9 · C10H20O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1670-47-9
- Molecular Formula
- C10H20O2
- Molecular Mass
- 172.27 g/mol
Identifiers
CAS Registry Number
1670-47-9
SMILES
CCOC1(OCC)CCCCC1
InChI Key
MWUDABUKTZAZCX-UHFFFAOYSA-N
InChI
InChI=1S/C10H20O2/c1-3-11-10(12-4-2)8-6-5-7-9-10/h3-9H2,1-2H3
Names and Synonyms
- 1,1-Diethoxycyclohexane Systematic Name
- Cyclohexane, 1,1-diethoxy- Synonym
- Cyclohexanone, diethyl acetal Synonym
- 1,1-Diethoxycyclohexane Synonym
- Cyclohexanone diethyl ketal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.27 g/mol | CAS Common Chemistry |
| 172.26799999999994 g/mol | RDKit | |
| 172.268 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.916 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O(CC)C1(OCC)CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H20O2/c1-3-11-10(12-4-2)8-6-5-7-9-10/h3-9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MWUDABUKTZAZCX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Diethoxycyclohexane | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.719800000000001 | RDKit |
| 2.7198 | RDKit | |
| Molar Refractivity | 49.06800000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 172.14632988 g/mol | RDKit |
| Boiling Point | 75-76 °C @ 13 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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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Quick conversion
MW = 172.27 g/mol; density = 0.920 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H20O2.
