Back to Search
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 Mass:
104.15 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
Key Properties
Boiling Point
83 °C
CAS Common Chemistry
Melting Point
-47 °C
CAS Common Chemistry
Density
0.84 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 104.15 g/mol | CAS Common Chemistry |
| 104.14899999999999 g/mol | RDKit | |
| 104.083729624 g/mol | RDKit | |
| Density | 0.84 g/cm³ | CAS Common Chemistry |
| 0.8448 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,2-Dimethoxypropane | CAS Common Chemistry |
| Boiling Point | 83 °C | CAS Common Chemistry |
| Canonical SMILES | O(C)C(OC)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H12O2/c1-5(2,6-3)7-4/h1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HEWZVZIVELJPQZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -47 °C | CAS Common Chemistry |
| Name | 2,2-Dimethoxypropane | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 1.0152999999999999 | RDKit |
| Molar Refractivity | 28.096999999999984 | RDKit |
