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2-Hexanone
CAS: 591-78-6 | C6H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
591-78-6
Molecular Formula:
C6H12O
Molecular Weight:
100.16099999999999 g/mol
Names and Synonyms:
2-Hexanone
2-Hexanone
n-Butyl methyl ketone
Methyl butyl ketone
Butyl methyl ketone
2-Oxohexane
Methyl n-butyl ketone
MBK
Identifiers:
SMILES:
CCCCC(C)=O
InChI:
InChI=1S/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 100.16 g/mol | Legacy Database |
| density | 0.81 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/2-Hexanone None | Legacy Database |
| cas-boiling-point | 127.6 °C None | Legacy Database |
| cas-canonical-smile | O=C(C)CCCC None | Legacy Database |
| cas-density | 0.8113 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=QQZOPKMRPOGIEB-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -55.5 °C None | Legacy Database |
| cas-name | 2-Hexanone None | Legacy Database |
| wikipedia-name | 2-Hexanone None | Legacy Database |
| LogP | 1.7656 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 100.16099999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 100.088815004 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.20599999999998 | RDKit |
