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2-Dimethylaminoethyl Benzoate
CAS: 2208-05-1 | C11H15NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2208-05-1
- Molecular Formula
- C11H15NO2
- Molecular Mass
- 193.25 g/mol
Identifiers
CAS Registry Number
2208-05-1
SMILES
CN(C)CCOC(=O)c1ccccc1
InChI Key
KJSGODDTWRXQRH-UHFFFAOYSA-N
InChI
InChI=1S/C11H15NO2/c1-12(2)8-9-14-11(13)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
Names and Synonyms
- 2-Dimethylaminoethyl Benzoate Systematic Name
- Benzoic acid, 2-(dimethylamino)ethyl ester Synonym
- Ethanol, 2-(dimethylamino)-, benzoate Synonym
- 2-Dimethylaminoethyl benzoate Synonym
- N,N-Dimethylaminoethyl benzoate Synonym
- N,N-Dimethyl(2-benzoyloxyethyl)amine Synonym
- Gencure DMB Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.25 g/mol | CAS Common Chemistry |
| 193.246 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCN(C)C)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H15NO2/c1-12(2)8-9-14-11(13)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KJSGODDTWRXQRH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Dimethylaminoethyl benzoate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.54 Ų | RDKit |
| 29.31 Ų | chempirical lib | |
| LogP | 1.4049999999999998 | RDKit |
| 1.405 | RDKit | |
| Molar Refractivity | 55.27850000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 193.11027872 g/mol | RDKit |
| Boiling Point | 152-154 °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
Related
Related molecules
Other compounds with formula C11H15NO2.
