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1,1,3-Trimethoxypropane
CAS: 14315-97-0 | C6H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14315-97-0
Molecular Formula:
C6H14O3
Molecular Mass:
134.17 g/mol
Names and Synonyms:
1,1,3-Trimethoxypropane
Propane, 1,1,3-trimethoxy-
Propionaldehyde, 3-methoxy-, dimethyl acetal
1,1,3-Trimethoxypropane
3-Methoxypropionaldehyde dimethyl acetal
NSC 280806
Identifiers:
SMILES:
COCCC(OC)OC
InChI:
InChI=1S/C6H14O3/c1-7-5-4-6(8-2)9-3/h6H,4-5H2,1-3H3
Key Properties
Boiling Point
45-46 °C
CAS Common Chemistry
Density
0.94 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 | 134.17 g/mol | CAS Common Chemistry |
| 134.17499999999998 g/mol | RDKit | |
| 134.094294308 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.941 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 45-46 °C | CAS Common Chemistry |
| Canonical SMILES | O(C)CCC(OC)OC | CAS Common Chemistry |
| InChI | InChI=1S/C6H14O3/c1-7-5-4-6(8-2)9-3/h6H,4-5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FKZYYYDRLJCHGL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1,3-Trimethoxypropane | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 27.69 Ų | RDKit |
| LogP | 0.6417999999999999 | RDKit |
| Molar Refractivity | 34.29899999999999 | RDKit |
