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3-Penten-2-One
CAS: 625-33-2 | C5H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
625-33-2
Molecular Formula:
C5H8O
Molecular Mass:
84.12 g/mol
Names and Synonyms:
3-Penten-2-One
3-Penten-2-one
Methyl propenyl ketone
Ethylideneacetone
2-Oxo-3-pentene
Methyl 1-propenyl ketone
2-Penten-4-one
NSC 61468
Identifiers:
SMILES:
CC=CC(C)=O
InChI:
InChI=1S/C5H8O/c1-3-4-5(2)6/h3-4H,1-2H3
Key Properties
Boiling Point
122.5 °C
CAS Common Chemistry
Density
0.86 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 | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8614 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Penten-2-one | CAS Common Chemistry |
| Boiling Point | 122.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=CC)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H8O/c1-3-4-5(2)6/h3-4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LABTWGUMFABVFG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Penten-2-one | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.1515 | RDKit |
| Molar Refractivity | 25.49499999999999 | RDKit |
