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N-Ethyl-N-Phenyl-Β-Alanine Methyl Ester
CAS: 21608-06-0 | C12H17NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
21608-06-0
Molecular Formula:
C12H17NO2
Molecular Mass:
207.27 g/mol
Names and Synonyms:
N-Ethyl-N-Phenyl-Β-Alanine Methyl Ester
β-Alanine, N-ethyl-N-phenyl-, methyl ester
N-Ethyl-N-phenyl-β-alanine methyl ester
N-Ethyl-N-β-methoxycarbonylethylaniline
N-β-Carbomethoxyethyl-N-ethylaminobenzene
N-Ethyl-N-2-(methoxycarbonyl)ethylaniline
Identifiers:
SMILES:
CCN(CCC(=O)OC)c1ccccc1
InChI:
InChI=1S/C12H17NO2/c1-3-13(10-9-12(14)15-2)11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3
Key Properties
Boiling Point
122-126 °C @ Press: 3 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 207.27 g/mol | CAS Common Chemistry |
| 207.273 g/mol | RDKit | |
| 207.125928784 g/mol | RDKit | |
| Boiling Point | 122-126 °C @ Press: 3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)CCN(C=1C=CC=CC1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C12H17NO2/c1-3-13(10-9-12(14)15-2)11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AGKYCLGMYBHGSV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-Ethyl-N-phenyl-β-alanine methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.540000000000003 Ų | RDKit |
| LogP | 2.0759999999999996 | RDKit |
| Molar Refractivity | 60.962000000000046 | RDKit |
