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Molecule
Benzeneacetic Acid, 2-Methyl-, Ethyl Ester
CAS: 40291-39-2 · C11H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 40291-39-2
- Molecular Formula
- C11H14O2
- Molecular Mass
- 178.23 g/mol
Identifiers
CAS Registry Number
40291-39-2
SMILES
CCOC(=O)Cc1ccccc1C
InChI Key
HTDQOYWJDUMNHX-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O2/c1-3-13-11(12)8-10-7-5-4-6-9(10)2/h4-7H,3,8H2,1-2H3
Names and Synonyms
- Benzeneacetic Acid, 2-Methyl-, Ethyl Ester Synonym
- Benzeneacetic acid, 2-methyl-, ethyl ester Synonym
- Acetic acid, o-tolyl-, ethyl ester Synonym
- o-Tolylacetic acid ethyl ester Synonym
- Ethyl o-tolylacetate Synonym
- Ethyl (2-methylphenyl)acetate Synonym
- Ethyl 2-methylbenzeneacetate Synonym
- NSC 78459 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.23 g/mol | CAS Common Chemistry |
| 178.231 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 0.9988 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCC)CC=1C=CC=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O2/c1-3-13-11(12)8-10-7-5-4-6-9(10)2/h4-7H,3,8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HTDQOYWJDUMNHX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzeneacetic acid, 2-methyl-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.10062 | RDKit |
| 2.1006 | RDKit | |
| Molar Refractivity | 51.516000000000034 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 178.099379688 g/mol | RDKit |
| Boiling Point | 76-77 °C @ 3 Torr | CAS Common Chemistry |
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 = 178.23 g/mol; density = 1.000 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14O2.
