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Molecule
Trimethyl Orthobenzoate
CAS: 707-07-3 · C10H14O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 707-07-3
- Molecular Formula
- C10H14O3
- Molecular Mass
- 182.22 g/mol
Identifiers
CAS Registry Number
707-07-3
SMILES
COC(OC)(OC)c1ccccc1
InChI Key
IECKAVQTURBPON-UHFFFAOYSA-N
InChI
InChI=1S/C10H14O3/c1-11-10(12-2,13-3)9-7-5-4-6-8-9/h4-8H,1-3H3
Names and Synonyms
- Trimethyl Orthobenzoate Common Name
- Trimethyl orthobenzoate Synonym
- Methyl orthobenzoate Synonym
- Benzene, (trimethoxymethyl)- Synonym
- Orthobenzoic acid, trimethyl ester Synonym
- (Trimethoxymethyl)benzene Synonym
- Trimethoxyphenylmethane Synonym
- α,α,α-Trimethoxytoluene Synonym
- NSC 67391 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.22 g/mol | CAS Common Chemistry |
| 182.21900000000002 g/mol | RDKit | |
| 182.219 g/mol | RDKit | |
| Boiling Point | 87-88 °C | CAS Common Chemistry |
| Canonical SMILES | O(C)C(OC)(OC)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H14O3/c1-11-10(12-2,13-3)9-7-5-4-6-8-9/h4-8H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IECKAVQTURBPON-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Trimethyl orthobenzoate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 27.69 Ų | RDKit |
| LogP | 1.7361 | RDKit |
| Molar Refractivity | 49.147000000000034 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 182.094294308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 182.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H14O3.
