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Molecule
2,2-Dimethoxypropane
CAS: 77-76-9 · C5H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 77-76-9
- Molecular Formula
- C5H12O2
- Molecular Mass
- 104.15 g/mol
Identifiers
CAS Registry Number
77-76-9
SMILES
COC(C)(C)OC
InChI Key
HEWZVZIVELJPQZ-UHFFFAOYSA-N
InChI
InChI=1S/C5H12O2/c1-5(2,6-3)7-4/h1-4H3
Names and Synonyms
- 2,2-Dimethoxypropane Synonym
- Propane, 2,2-dimethoxy- Synonym
- Acetone, dimethyl acetal Synonym
- 2,2-Dimethoxypropane Synonym
- Acetone dimethyl ketal Synonym
- NSC 62085 Synonym
- 2,2-Bis(methyloxy)propane Synonym
- 2,2-DMP Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 104.15 g/mol | CAS Common Chemistry |
| 104.14899999999999 g/mol | RDKit | |
| 104.149 g/mol | RDKit | |
| Density | 0.84 g/cm³ | CAS Common Chemistry |
| 0.8448 g/cm3 @ 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 |
| 1.0153 | RDKit | |
| Molar Refractivity | 28.096999999999984 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 104.083729624 g/mol | RDKit |
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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MW = 104.15 g/mol; density = 0.840 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H12O2.
