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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 Weight:
132.203 g/mol
Names and Synonyms:
2,2-Diethoxypropane
NSC 528014
Acetone diethyl ketal
2,2-Diethoxypropane
Acetone, diethyl acetal
Propane, 2,2-diethoxy-
Identifiers:
SMILES:
CCOC(C)(C)OCC
InChI:
InChI=1S/C7H16O2/c1-5-8-7(3,4)9-6-2/h5-6H2,1-4H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 132.20 g/mol | Legacy Database |
| density | 0.82 g/cm³ | Legacy Database | |
| cas-boiling-point | 114 °C | Legacy Database | |
| cas-canonical-smile | O(CC)C(OCC)(C)C | Legacy Database | |
| cas-density | 0.824 g/cm3 @ Temp: 25 °C | Legacy Database | |
| cas-inchi | InChI=1S/C7H16O2/c1-5-8-7(3,4)9-6-2/h5-6H2,1-4H3 | Legacy Database | |
| cas-inchi-key | InChIKey=FGQLGYBGTRHODR-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 2,2-Diethoxypropane | Legacy Database | |
| LogP | 1.7955 | RDKit | |
| Molecular | Molecular Weight | 132.203 g/mol | RDKit |
| Exact | Exact Molecular Weight | 132.115029752 g/mol | RDKit |
| Heavy | Heavy Atom Count | 9 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 4 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 18.46 Ų | RDKit |
| Molar | Molar Refractivity | 37.330999999999996 | RDKit |
