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N-(Phenylmethyl)-Β-Alanine Ethyl Ester
CAS: 23583-21-3 | C12H17NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23583-21-3
Molecular Formula:
C12H17NO2
Molecular Mass:
207.27 g/mol
Names and Synonyms:
N-(Phenylmethyl)-Β-Alanine Ethyl Ester
β-Alanine, N-(phenylmethyl)-, ethyl ester
β-Alanine, N-benzyl-, ethyl ester
N-(Phenylmethyl)-β-alanine ethyl ester
Ethyl 3-(benzylamino)propionate
Ethyl N-benzyl-β-alaninate
N-Benzyl-3-aminopropionic acid ethyl ester
NSC 74954
3-Benzylaminopropionic acid ethyl ester
Ethyl 3-(benzylamino)propanoate
3-(Benzylamino)propanoic acid ethyl ester
N-Benzyl-β-alanine ethyl ester
Identifiers:
SMILES:
CCOC(=O)CCNCc1ccccc1
InChI:
InChI=1S/C12H17NO2/c1-2-15-12(14)8-9-13-10-11-6-4-3-5-7-11/h3-7,13H,2,8-10H2,1H3
Key Properties
Boiling Point
132-134 °C @ Press: 2 Torr
CAS Common Chemistry
Density
1.91 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.27 g/mol | CAS Common Chemistry |
| 207.27300000000002 g/mol | RDKit | |
| 207.125928784 g/mol | RDKit | |
| Density | 1.91 g/cm³ | CAS Common Chemistry |
| 1.9126 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 132-134 °C @ Press: 2 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CCNCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H17NO2/c1-2-15-12(14)8-9-13-10-11-6-4-3-5-7-11/h3-7,13H,2,8-10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HCTJHQFFNDLDPF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-(Phenylmethyl)-β-alanine ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.33 Ų | RDKit |
| LogP | 1.7293999999999998 | RDKit |
| Molar Refractivity | 59.39870000000004 | RDKit |
