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Triethyl Orthopropionate
CAS: 115-80-0 | C9H20O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
115-80-0
Molecular Formula:
C9H20O3
Molecular Mass:
176.26 g/mol
Names and Synonyms:
Triethyl Orthopropionate
Propane, 1,1,1-triethoxy-
Orthopropionic acid, triethyl ester
1,1,1-Triethoxypropane
Triethyl orthopropionate
Ethyl orthopropionate
Triethyl orthopropanoate
NSC 5604
Identifiers:
SMILES:
CCOC(CC)(OCC)OCC
InChI:
InChI=1S/C9H20O3/c1-5-9(10-6-2,11-7-3)12-8-4/h5-8H2,1-4H3
Key Properties
Boiling Point
171 °C
CAS Common Chemistry
Melting Point
284 °C
CAS Common Chemistry
Density
0.88 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 | 176.26 g/mol | CAS Common Chemistry |
| 176.25599999999997 g/mol | RDKit | |
| 176.1412445 g/mol | RDKit | |
| Density | 0.88 g/cm³ | CAS Common Chemistry |
| 0.8826 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 171 °C | CAS Common Chemistry |
| Canonical SMILES | O(CC)C(OCC)(OCC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C9H20O3/c1-5-9(10-6-2,11-7-3)12-8-4/h5-8H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FGWYWKIOMUZSQF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 284 °C | CAS Common Chemistry |
| Name | Triethyl orthopropionate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 27.69 Ų | RDKit |
| LogP | 2.1597 | RDKit |
| Molar Refractivity | 47.90000000000003 | RDKit |
