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2,3-Heptanedione
CAS: 96-04-8 | C7H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
96-04-8
Molecular Formula:
C7H12O2
Molecular Mass:
128.17 g/mol
Names and Synonyms:
2,3-Heptanedione
2,3-Heptanedione
Acetylvaleryl
Valerylacetyl
NSC 31668
Heptan-2,3-dione
Identifiers:
SMILES:
CCCCC(=O)C(C)=O
InChI:
InChI=1S/C7H12O2/c1-3-4-5-7(9)6(2)8/h3-5H2,1-2H3
Key Properties
Boiling Point
46 °C @ Press: 13 Torr
CAS Common Chemistry
Density
0.92 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 | 128.17 g/mol | CAS Common Chemistry |
| 128.171 g/mol | RDKit | |
| 128.083729624 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9241 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 46 °C @ Press: 13 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C(=O)CCCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O2/c1-3-4-5-7(9)6(2)8/h3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FJPGAMCQJNLTJC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,3-Heptanedione | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 1.3347 | RDKit |
| Molar Refractivity | 35.212999999999994 | RDKit |
