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Molecule
4-Amino-3-Penten-2-One
CAS: 1118-66-7 · C5H9NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1118-66-7
- Molecular Formula
- C5H9NO
- Molecular Mass
- 99.13 g/mol
Identifiers
CAS Registry Number
1118-66-7
SMILES
CC(=O)C=C(C)N
InChI Key
OSLAYKKXCYSJSF-UHFFFAOYSA-N
InChI
InChI=1S/C5H9NO/c1-4(6)3-5(2)7/h3H,6H2,1-2H3
Names and Synonyms
- 4-Amino-3-Penten-2-One Systematic Name
- 3-Penten-2-one, 4-amino- Synonym
- 4-Amino-3-penten-2-one Synonym
- 2-Acetyl-1-amino-1-methylethylene Synonym
- 2-Amino-2-penten-4-one Synonym
- Acetylacetonamine Synonym
- Fluoral P Synonym
- 2-Amino-4-oxo-2-pentene Synonym
- 1-Acetyl-2-amino-1-propene Synonym
- 2-Amino-2-pentene-4-one Synonym
- NSC 44500 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 99.13 g/mol | CAS Common Chemistry |
| 99.13300000000001 g/mol | RDKit | |
| 99.133 g/mol | RDKit | |
| 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 |
| 0.4379 | RDKit | |
| Molar Refractivity | 28.625399999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 99.068413908 g/mol | RDKit |
| Boiling Point | 110-115 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 99.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H9NO.
