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Acetylpropionyl
CAS: 600-14-6 | C5H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
600-14-6
Molecular Formula:
C5H8O2
Molecular Mass:
100.12 g/mol
Names and Synonyms:
Acetylpropionyl
2,3-Pentanedione
Acetylpropionyl
NSC 7613
Identifiers:
SMILES:
CCC(=O)C(C)=O
InChI:
InChI=1S/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H3
Key Properties
Boiling Point
108 °C
CAS Common Chemistry
Density
0.96 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 | 100.12 g/mol | CAS Common Chemistry |
| 100.11699999999999 g/mol | RDKit | |
| 100.052429496 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.9571 g/cm3 @ Temp: 17 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Acetylpropionyl | CAS Common Chemistry |
| Boiling Point | 108 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C(=O)CC)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=TZMFJUDUGYTVRY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,3-Pentanedione | CAS Common Chemistry |
| Acetylpropionyl | CAS Common Chemistry | |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 0.5545 | RDKit |
| Molar Refractivity | 25.97899999999999 | RDKit |
