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Triethyl Orthoacetate
CAS: 78-39-7 | C8H18O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
78-39-7
Molecular Formula:
C8H18O3
Molecular Mass:
162.23 g/mol
Names and Synonyms:
Triethyl Orthoacetate
Ethane, 1,1,1-triethoxy-
Orthoacetic acid, triethyl ester
1,1,1-Triethoxyethane
Triethyl orthoacetate
Ethyl orthoacetate
NSC 5596
Identifiers:
SMILES:
CCOC(C)(OCC)OCC
InChI:
InChI=1S/C8H18O3/c1-5-9-8(4,10-6-2)11-7-3/h5-7H2,1-4H3
Key Properties
Boiling Point
145 °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 | 162.23 g/mol | CAS Common Chemistry |
| 162.22899999999998 g/mol | RDKit | |
| 162.125594436 g/mol | RDKit | |
| Density | 0.88 g/cm³ | CAS Common Chemistry |
| 0.8847 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Triethyl_orthoacetate | CAS Common Chemistry |
| Boiling Point | 145 °C | CAS Common Chemistry |
| Canonical SMILES | O(CC)C(OCC)(OCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H18O3/c1-5-9-8(4,10-6-2)11-7-3/h5-7H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NDQXKKFRNOPRDW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Triethyl orthoacetate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 27.69 Ų | RDKit |
| LogP | 1.7696 | RDKit |
| Molar Refractivity | 43.283000000000015 | RDKit |
