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1,3,3-Trimethoxy-1-Propene
CAS: 17576-35-1 | C6H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17576-35-1
Molecular Formula:
C6H12O3
Molecular Weight:
132.159 g/mol
Names and Synonyms:
1,3,3-Trimethoxy-1-Propene
1-Propene, 1,3,3-trimethoxy-
Acrolein, 3-methoxy-, dimethyl acetal
Propene, 1,3,3-trimethoxy-
1,3,3-Trimethoxy-1-propene
1,3,3-Trimethoxypropene
Identifiers:
SMILES:
COC=CC(OC)OC
InChI:
InChI=1S/C6H12O3/c1-7-5-4-6(8-2)9-3/h4-6H,1-3H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 132.16 g/mol | Legacy Database |
| density | 0.97 g/cm³ | Legacy Database |
| cas-boiling-point | 30 °C @ Press: 0.5 Torr None | Legacy Database |
| cas-canonical-smile | O(C=CC(OC)OC)C None | Legacy Database |
| cas-density | 0.9667 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H12O3/c1-7-5-4-6(8-2)9-3/h4-6H,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=JGVSIZVWGGQMPY-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1,3,3-Trimethoxy-1-propene None | Legacy Database |
| LogP | 0.7654 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 132.159 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 132.078644244 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 27.69 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.95499999999999 | RDKit |
