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Molecule
1,3,3-Trimethoxy-1-Propene
CAS: 17576-35-1 · C6H12O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17576-35-1
- Molecular Formula
- C6H12O3
- Molecular Mass
- 132.16 g/mol
Identifiers
CAS Registry Number
17576-35-1
SMILES
COC=CC(OC)OC
InChI Key
JGVSIZVWGGQMPY-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O3/c1-7-5-4-6(8-2)9-3/h4-6H,1-3H3
Names and Synonyms
- 1,3,3-Trimethoxy-1-Propene Synonym
- 1-Propene, 1,3,3-trimethoxy- Synonym
- Acrolein, 3-methoxy-, dimethyl acetal Synonym
- Propene, 1,3,3-trimethoxy- Synonym
- 1,3,3-Trimethoxy-1-propene Synonym
- 1,3,3-Trimethoxypropene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.16 g/mol | CAS Common Chemistry |
| 132.159 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.9667 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O(C=CC(OC)OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O3/c1-7-5-4-6(8-2)9-3/h4-6H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JGVSIZVWGGQMPY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3,3-Trimethoxy-1-propene | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 27.69 Ų | RDKit |
| LogP | 0.7654 | RDKit |
| Molar Refractivity | 33.95499999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 132.078644244 g/mol | RDKit |
| Boiling Point | 30 °C @ 0.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 132.16 g/mol; density = 0.970 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12O3.
