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1,1,1-Trimethoxypropane
CAS: 24823-81-2 | C6H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
24823-81-2
Molecular Formula:
C6H14O3
Molecular Weight:
134.17499999999998 g/mol
Names and Synonyms:
1,1,1-Trimethoxypropane
Propane, 1,1,1-trimethoxy-
Orthopropionic acid, trimethyl ester
1,1,1-Trimethoxypropane
Trimethyl orthopropionate
Trimethyl orthopropanoate
Identifiers:
SMILES:
CCC(OC)(OC)OC
InChI:
InChI=1S/C6H14O3/c1-5-6(7-2,8-3)9-4/h5H2,1-4H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 134.17499999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 134.094294308 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.9894 | RDKit |
| molecular_mass | 134.17 g/mol | Legacy Database |
| cas-boiling-point | 85 °C @ Press: 23 Torr None | Legacy Database |
| cas-canonical-smile | O(C)C(OC)(OC)CC None | Legacy Database |
| cas-inchi | InChI=1S/C6H14O3/c1-5-6(7-2,8-3)9-4/h5H2,1-4H3 None | Legacy Database |
| cas-inchi-key | InChIKey=ZGMNAIODRDOMEK-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1,1,1-Trimethoxypropane None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.048999999999985 | RDKit |
