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5-Methyl-2-Hexanone
CAS: 110-12-3 | C7H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
110-12-3
Molecular Formula:
C7H14O
Molecular Mass:
114.19 g/mol
Names and Synonyms:
5-Methyl-2-Hexanone
2-Hexanone, 5-methyl-
5-Methyl-2-hexanone
Isoamyl methyl ketone
2-Methyl-5-hexanone
Methyl isoamyl ketone
MIAK
Isopentyl methyl ketone
Methyl isopentyl ketone
3-Methylbutyl methyl ketone
Identifiers:
SMILES:
CC(=O)CCC(C)C
InChI:
InChI=1S/C7H14O/c1-6(2)4-5-7(3)8/h6H,4-5H2,1-3H3
Key Properties
Boiling Point
144 °C
CAS Common Chemistry
Melting Point
-74 °C
CAS Common Chemistry
Density
0.89 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 | 114.19 g/mol | CAS Common Chemistry |
| 114.18799999999999 g/mol | RDKit | |
| 114.104465068 g/mol | RDKit | |
| Density | 0.89 g/cm³ | CAS Common Chemistry |
| 0.888 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 144 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C)CCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H14O/c1-6(2)4-5-7(3)8/h6H,4-5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FFWSICBKRCICMR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -74 °C | CAS Common Chemistry |
| Name | 5-Methyl-2-hexanone | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 2.0116 | RDKit |
| Molar Refractivity | 34.752999999999986 | RDKit |
