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Molecule
3,3-Dimethoxy-1-Propene
CAS: 6044-68-4 · C5H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6044-68-4
- Molecular Formula
- C5H10O2
- Molecular Mass
- 102.13 g/mol
Identifiers
CAS Registry Number
6044-68-4
SMILES
C=CC(OC)OC
InChI Key
OBWGMYALGNDUNM-UHFFFAOYSA-N
InChI
InChI=1S/C5H10O2/c1-4-5(6-2)7-3/h4-5H,1H2,2-3H3
Names and Synonyms
- 3,3-Dimethoxy-1-Propene Synonym
- 1-Propene, 3,3-dimethoxy- Synonym
- Acrolein, dimethyl acetal Synonym
- 3,3-Dimethoxy-1-propene Synonym
- 1,1-Dimethoxyprop-2-ene Synonym
- 2-Propenal, dimethyl acetal Synonym
- 3,3-Dimethoxypropene Synonym
- NSC 84156 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 102.13 g/mol | CAS Common Chemistry |
| 102.133 g/mol | RDKit | |
| Boiling Point | 88 °C | CAS Common Chemistry |
| Canonical SMILES | O(C)C(OC)C=C | CAS Common Chemistry |
| InChI | InChI=1S/C5H10O2/c1-4-5(6-2)7-3/h4-5H,1H2,2-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OBWGMYALGNDUNM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,3-Dimethoxy-1-propene | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 0.7913 | RDKit |
| Molar Refractivity | 28.002999999999986 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 102.06807956 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 102.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H10O2.
