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Molecule
2,2-Diethoxypropane
CAS: 126-84-1 · C7H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 126-84-1
- Molecular Formula
- C7H16O2
- Molecular Mass
- 132.20 g/mol
Identifiers
CAS Registry Number
126-84-1
SMILES
CCOC(C)(C)OCC
InChI Key
FGQLGYBGTRHODR-UHFFFAOYSA-N
InChI
InChI=1S/C7H16O2/c1-5-8-7(3,4)9-6-2/h5-6H2,1-4H3
Names and Synonyms
- 2,2-Diethoxypropane Systematic Name
- Propane, 2,2-diethoxy- Synonym
- Acetone, diethyl acetal Synonym
- 2,2-Diethoxypropane Synonym
- Acetone diethyl ketal Synonym
- NSC 528014 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.20 g/mol | CAS Common Chemistry |
| 132.203 g/mol | RDKit | |
| Density | 0.82 g/cm³ | CAS Common Chemistry |
| 0.824 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 114 °C | CAS Common Chemistry |
| Canonical SMILES | O(CC)C(OCC)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H16O2/c1-5-8-7(3,4)9-6-2/h5-6H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FGQLGYBGTRHODR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2-Diethoxypropane | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 1.7955 | RDKit |
| Molar Refractivity | 37.330999999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 132.115029752 g/mol | RDKit |
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
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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 = 132.20 g/mol; density = 0.820 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H16O2.
