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Molecule
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 Mass
- 134.17 g/mol
Identifiers
CAS Registry Number
24823-81-2
SMILES
CCC(OC)(OC)OC
InChI Key
ZGMNAIODRDOMEK-UHFFFAOYSA-N
InChI
InChI=1S/C6H14O3/c1-5-6(7-2,8-3)9-4/h5H2,1-4H3
Names and Synonyms
- 1,1,1-Trimethoxypropane Synonym
- Propane, 1,1,1-trimethoxy- Synonym
- Orthopropionic acid, trimethyl ester Synonym
- 1,1,1-Trimethoxypropane Synonym
- Trimethyl orthopropionate Synonym
- Trimethyl orthopropanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 134.17 g/mol | CAS Common Chemistry |
| 134.17499999999998 g/mol | RDKit | |
| 134.175 g/mol | RDKit | |
| Canonical SMILES | O(C)C(OC)(OC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H14O3/c1-5-6(7-2,8-3)9-4/h5H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZGMNAIODRDOMEK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1,1-Trimethoxypropane | 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 | 0.9894 | RDKit |
| Molar Refractivity | 34.048999999999985 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 134.094294308 g/mol | RDKit |
| Boiling Point | 85 °C @ 23 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 134.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H14O3.
