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Molecule
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
Identifiers
CAS Registry Number
1663-61-2
SMILES
CCOC(OCC)(OCC)c1ccccc1
InChI Key
BQFPCTXLBRVFJL-UHFFFAOYSA-N
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
Names and Synonyms
- Triethyl Orthobenzoate Common Name
- Benzene, (triethoxymethyl)- Synonym
- Orthobenzoic acid, triethyl ester Synonym
- (Triethoxymethyl)benzene Synonym
- Triethyl orthobenzoate Synonym
- Ethyl orthobenzoate Synonym
- Triethoxyphenylmethane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.30 g/mol | CAS Common Chemistry |
| 224.3 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.0325 g/cm3 @ 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 |
| 2.9064 | RDKit | |
| 3.13 | chempirical lib | |
| Molar Refractivity | 62.99800000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5385 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 224.1412445 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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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Quick conversion
MW = 224.30 g/mol; density = 1.030 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H20O3.
