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Molecule
Hexane-2,5-Dione
CAS: 110-13-4 · C6H10O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 110-13-4
- Molecular Formula
- C6H10O2
- Molecular Mass
- 114.14 g/mol
Identifiers
CAS Registry Number
110-13-4
SMILES
CC(=O)CCC(C)=O
InChI Key
OJVAMHKKJGICOG-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O2/c1-5(7)3-4-6(2)8/h3-4H2,1-2H3
Names and Synonyms
- Hexane-2,5-Dione Synonym
- 2,5-Hexanedione Synonym
- α,β-Diacetylethane Synonym
- 1,2-Diacetylethane Synonym
- Acetonylacetone Synonym
- Diacetonyl Synonym
- 2,5-Dioxohexane Synonym
- 2,5-Diketohexane Synonym
- NSC 7621 Synonym
- 4-Acetyl-2-butanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.14 g/mol | CAS Common Chemistry |
| 114.14399999999999 g/mol | RDKit | |
| 114.144 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.971 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Hexane-2,5-dione | CAS Common Chemistry |
| Boiling Point | 194 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C)CCC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O2/c1-5(7)3-4-6(2)8/h3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OJVAMHKKJGICOG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -5.5 °C | CAS Common Chemistry |
| Name | 2,5-Hexanedione | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 0.9446 | RDKit |
| Molar Refractivity | 30.595999999999986 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 114.06807956 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 114.14 g/mol; density = 0.970 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O2.
