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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 Mass:
115.13 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)
Key Properties
Melting Point
255-258 °C (decomp)
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 | 115.13 g/mol | CAS Common Chemistry |
| 115.13199999999998 g/mol | RDKit | |
| 115.063328528 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Allylglycine | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(N)CC=C | CAS Common Chemistry |
| InChI | InChI=1S/C5H9NO2/c1-2-3-4(6)5(7)8/h2,4H,1,3,6H2,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=WNNNWFKQCKFSDK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 255-258 °C (decomp) | CAS Common Chemistry |
| Name | 2-Amino-4-pentenoic acid | CAS Common Chemistry |
| Allylglycine | CAS Common Chemistry | |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| LogP | -0.025599999999999845 | RDKit |
| Molar Refractivity | 30.425199999999993 | RDKit |
