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Triethyl Orthobenzoate
CAS: 1663-61-2 | C13H20O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1663-61-2
Molecular Formula:
C13H20O3
Molecular Mass:
224.30 g/mol
Names and Synonyms:
Triethyl Orthobenzoate
Benzene, (triethoxymethyl)-
Orthobenzoic acid, triethyl ester
(Triethoxymethyl)benzene
Triethyl orthobenzoate
Ethyl orthobenzoate
Triethoxyphenylmethane
Identifiers:
SMILES:
CCOC(OCC)(OCC)c1ccccc1
InChI:
InChI=1S/C13H20O3/c1-4-14-13(15-5-2,16-6-3)12-10-8-7-9-11-12/h7-11H,4-6H2,1-3H3
Key Properties
Boiling Point
240 °C
CAS Common Chemistry
Density
1.03 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 | 224.30 g/mol | CAS Common Chemistry |
| 224.3 g/mol | RDKit | |
| 224.1412445 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.0325 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 240 °C | CAS Common Chemistry |
| Canonical SMILES | O(CC)C(OCC)(OCC)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H20O3/c1-4-14-13(15-5-2,16-6-3)12-10-8-7-9-11-12/h7-11H,4-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BQFPCTXLBRVFJL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Triethyl orthobenzoate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 27.69 Ų | RDKit |
| LogP | 2.9064000000000014 | RDKit |
| Molar Refractivity | 62.99800000000005 | RDKit |
