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2,2-Dimethoxypropane
CAS: 77-76-9 | C5H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
77-76-9
Molecular Formula:
C5H12O2
Molecular Weight:
104.14899999999999 g/mol
Names and Synonyms:
2,2-Dimethoxypropane
Propane, 2,2-dimethoxy-
Acetone, dimethyl acetal
2,2-Dimethoxypropane
Acetone dimethyl ketal
NSC 62085
2,2-Bis(methyloxy)propane
2,2-DMP
Identifiers:
SMILES:
COC(C)(C)OC
InChI:
InChI=1S/C5H12O2/c1-5(2,6-3)7-4/h1-4H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 104.14899999999999 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 | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 18.46 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.0152999999999999 | RDKit |
| molecular_mass | 104.15 g/mol | Legacy Database |
| density | 0.84 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/2,2-Dimethoxypropane None | Legacy Database |
| cas-boiling-point | 83 °C None | Legacy Database |
| cas-canonical-smile | O(C)C(OC)(C)C None | Legacy Database |
| cas-density | 0.8448 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H12O2/c1-5(2,6-3)7-4/h1-4H3 None | Legacy Database |
| cas-inchi-key | InChIKey=HEWZVZIVELJPQZ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -47 °C None | Legacy Database |
| cas-name | 2,2-Dimethoxypropane None | Legacy Database |
| wikipedia-name | 2,2-Dimethoxypropane None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.096999999999984 | RDKit |
