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4-Amino-3-Penten-2-One
CAS: 1118-66-7 | C5H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1118-66-7
Molecular Formula:
C5H9NO
Molecular Weight:
99.13300000000001 g/mol
Names and Synonyms:
4-Amino-3-Penten-2-One
NSC 44500
2-Amino-2-pentene-4-one
1-Acetyl-2-amino-1-propene
2-Amino-4-oxo-2-pentene
Fluoral P
Acetylacetonamine
2-Amino-2-penten-4-one
2-Acetyl-1-amino-1-methylethylene
4-Amino-3-penten-2-one
3-Penten-2-one, 4-amino-
Identifiers:
SMILES:
CC(=O)C=C(C)N
InChI:
InChI=1S/C5H9NO/c1-4(6)3-5(2)7/h3H,6H2,1-2H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 99.13300000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 99.068413908 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 43.09 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.43790000000000007 | RDKit |
| molecular_mass | 99.13 g/mol | Legacy Database |
| cas-boiling-point | 110-115 °C @ Press: 10 Torr None | Legacy Database |
| cas-canonical-smile | O=C(C=C(N)C)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H9NO/c1-4(6)3-5(2)7/h3H,6H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=OSLAYKKXCYSJSF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 43 °C None | Legacy Database |
| cas-name | 4-Amino-3-penten-2-one None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.625399999999996 | RDKit |
