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Molecule
2-Hexanone
CAS: 591-78-6 · C6H12O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 591-78-6
- Molecular Formula
- C6H12O
- Molecular Mass
- 100.16 g/mol
Identifiers
CAS Registry Number
591-78-6
SMILES
CCCCC(C)=O
InChI Key
QQZOPKMRPOGIEB-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3
Names and Synonyms
- 2-Hexanone Synonym
- 2-Hexanone Synonym
- n-Butyl methyl ketone Synonym
- Methyl butyl ketone Synonym
- Butyl methyl ketone Synonym
- 2-Oxohexane Synonym
- Methyl n-butyl ketone Synonym
- MBK Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 100.16 g/mol | CAS Common Chemistry |
| 100.16099999999999 g/mol | RDKit | |
| 100.161 g/mol | RDKit | |
| Density | 0.81 g/cm³ | CAS Common Chemistry |
| 0.8113 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Hexanone | CAS Common Chemistry |
| Boiling Point | 127.6 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QQZOPKMRPOGIEB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -55.5 °C | CAS Common Chemistry |
| Name | 2-Hexanone | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.7656 | RDKit |
| Molar Refractivity | 30.20599999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 100.088815004 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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Quick conversion
MW = 100.16 g/mol; density = 0.810 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12O.
