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Molecule
Methyl Isobutyl Ketone
CAS: 108-10-1 · C6H12O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 108-10-1
- Molecular Formula
- C6H12O
- Molecular Mass
- 100.16 g/mol
Identifiers
CAS Registry Number
108-10-1
SMILES
CC(=O)CC(C)C
InChI Key
NTIZESTWPVYFNL-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3
Names and Synonyms
- Methyl Isobutyl Ketone Common Name
- 2-Pentanone, 4-methyl- Synonym
- 4-Methyl-2-pentanone Synonym
- Isobutyl methyl ketone Synonym
- Methyl isobutyl ketone Synonym
- 2-Methyl-4-pentanone Synonym
- MIBK Synonym
- MIK Synonym
- Hexone Synonym
- 4-Methyl-2-oxopentane Synonym
- Isopropylacetone Synonym
- 2-Methylpropyl methyl ketone Synonym
- Methyl iso-butyl ketone Synonym
- Methyl 2-methylpropyl ketone Synonym
- NSC 5712 Synonym
- ZMD-D 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 | 0.80 g/cm³ | CAS Common Chemistry |
| 0.8042 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methyl_isobutyl_ketone | CAS Common Chemistry |
| Canonical SMILES | O=C(C)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NTIZESTWPVYFNL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -85 °C | CAS Common Chemistry |
| Name | Methyl isobutyl ketone | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.6215 | RDKit |
| Molar Refractivity | 30.13599999999998 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 |
| Boiling Point | 115.8 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 0.800 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12O.
