Back to Search
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 Mass:
99.13 g/mol
Names and Synonyms:
4-Amino-3-Penten-2-One
3-Penten-2-one, 4-amino-
4-Amino-3-penten-2-one
2-Acetyl-1-amino-1-methylethylene
2-Amino-2-penten-4-one
Acetylacetonamine
Fluoral P
2-Amino-4-oxo-2-pentene
1-Acetyl-2-amino-1-propene
2-Amino-2-pentene-4-one
NSC 44500
Identifiers:
SMILES:
CC(=O)C=C(C)N
InChI:
InChI=1S/C5H9NO/c1-4(6)3-5(2)7/h3H,6H2,1-2H3
Key Properties
Boiling Point
110-115 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
43 °C
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 | 99.13 g/mol | CAS Common Chemistry |
| 99.13300000000001 g/mol | RDKit | |
| 99.068413908 g/mol | RDKit | |
| Boiling Point | 110-115 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C=C(N)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H9NO/c1-4(6)3-5(2)7/h3H,6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OSLAYKKXCYSJSF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 43 °C | CAS Common Chemistry |
| Name | 4-Amino-3-penten-2-one | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.09 Ų | RDKit |
| LogP | 0.43790000000000007 | RDKit |
| Molar Refractivity | 28.625399999999996 | RDKit |
