Back to Search
Allylglycine
CAS: 7685-44-1 | C5H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7685-44-1
Molecular Formula:
C5H9NO2
Molecular Weight:
115.13199999999998 g/mol
Names and Synonyms:
Allylglycine
4-Pentenoic acid, 2-amino-
4-Pentenoic acid, 2-amino-, DL-
4-Pentenoic acid, 2-amino-, (±)-
2-Amino-4-pentenoic acid
DL-Allylglycine
DL-2-Amino-4-pentenoic acid
DL-C-Allylglycine
DL-α-Allylglycine
Allylglycine
2-Allylglycine
Allyl-C-glycine
NSC 20898
α-Allylglycine
Identifiers:
SMILES:
C=CCC(N)C(=O)O
InChI:
InChI=1S/C5H9NO2/c1-2-3-4(6)5(7)8/h2,4H,1,3,6H2,(H,7,8)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 115.13 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Allylglycine None | Legacy Database |
| cas-canonical-smile | O=C(O)C(N)CC=C None | Legacy Database |
| cas-inchi | InChI=1S/C5H9NO2/c1-2-3-4(6)5(7)8/h2,4H,1,3,6H2,(H,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=WNNNWFKQCKFSDK-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 255-258 °C (decomp) None | Legacy Database |
| cas-name | 2-Amino-4-pentenoic acid None | Legacy Database |
| wikipedia-name | Allylglycine None | Legacy Database |
| LogP | -0.025599999999999845 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 115.13199999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 115.063328528 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.425199999999993 | RDKit |
