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Molecule
1-Penten-3-One
CAS: 1629-58-9 · C5H8O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1629-58-9
- Molecular Formula
- C5H8O
- Molecular Mass
- 84.12 g/mol
Identifiers
CAS Registry Number
1629-58-9
SMILES
C=CC(=O)CC
InChI Key
JLIDVCMBCGBIEY-UHFFFAOYSA-N
InChI
InChI=1S/C5H8O/c1-3-5(6)4-2/h3H,1,4H2,2H3
Names and Synonyms
- 1-Penten-3-One Systematic Name
- 1-Penten-3-one Synonym
- Ethyl vinyl ketone Synonym
- Vinyl ethyl ketone Synonym
- 4-Penten-3-one Synonym
- NSC 81211 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Boiling Point | 103 °C | CAS Common Chemistry |
| Molecular Mass | 84.12 g/mol | CAS Common Chemistry |
| 84.118 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9425 g/cm3 @ 0 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(C=C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C5H8O/c1-3-5(6)4-2/h3H,1,4H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JLIDVCMBCGBIEY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 59-61 °C | CAS Common Chemistry |
| Name | 1-Penten-3-one | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.1515 | RDKit |
| 1.25 | chempirical lib | |
| Molar Refractivity | 25.49499999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 84.057514876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| 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 = 84.12 g/mol; density = 0.940 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8O.
