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Molecule
2,3-Heptanedione
CAS: 96-04-8 · C7H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 96-04-8
- Molecular Formula
- C7H12O2
- Molecular Mass
- 128.17 g/mol
Identifiers
CAS Registry Number
96-04-8
SMILES
CCCCC(=O)C(C)=O
InChI Key
FJPGAMCQJNLTJC-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O2/c1-3-4-5-7(9)6(2)8/h3-5H2,1-2H3
Names and Synonyms
- 2,3-Heptanedione Systematic Name
- 2,3-Heptanedione Synonym
- Acetylvaleryl Synonym
- Valerylacetyl Synonym
- NSC 31668 Synonym
- Heptan-2,3-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.17 g/mol | CAS Common Chemistry |
| 128.171 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9241 g/cm3 @ 20 °C | 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 128.083729624 g/mol | RDKit |
| Boiling Point | 46 °C @ 13 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 128.17 g/mol; density = 0.920 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12O2.
