Back to Search
1-Penten-3-One
CAS: 1629-58-9 | C5H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1629-58-9
Molecular Formula:
C5H8O
Molecular Mass:
84.12 g/mol
Names and Synonyms:
1-Penten-3-One
1-Penten-3-one
Ethyl vinyl ketone
Vinyl ethyl ketone
4-Penten-3-one
NSC 81211
Identifiers:
SMILES:
C=CC(=O)CC
InChI:
InChI=1S/C5H8O/c1-3-5(6)4-2/h3H,1,4H2,2H3
Key Properties
Boiling Point
103 °C
CAS Common Chemistry
Melting Point
59-61 °C
CAS Common Chemistry
Density
0.94 g/cm³
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 | 84.12 g/mol | CAS Common Chemistry |
| 84.118 g/mol | RDKit | |
| 84.057514876 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9425 g/cm3 @ Temp: 0 °C | CAS Common Chemistry | |
| Boiling Point | 103 °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 |
| Molar Refractivity | 25.49499999999999 | RDKit |
