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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 Mass:
132.16 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
Key Properties
Boiling Point
30 °C @ Press: 0.5 Torr
CAS Common Chemistry
Density
0.97 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 | 132.16 g/mol | CAS Common Chemistry |
| 132.159 g/mol | RDKit | |
| 132.078644244 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.9667 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 30 °C @ Press: 0.5 Torr | 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 | RDKit |
