Methyl Isobutyl Ketone
A ketone, C6H12O, 100.161 g/mol. Boiling point 115.7 °C, melting point -85 °C, as published.
Identifiers
- Molecular formula
- C₆H₁₂O
- Molecular weight
- 100.161 g/mol
- Exact mass
- 100.088815 g/mol
- IUPAC name
- 4-methylpentan-2-one
- CC(=O)CC(C)C
- InChI=1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3
- NTIZESTWPVYFNL-UHFFFAOYSA-N
Measured properties
- Boiling Point
- 243 to 244 °F at 760 mmHg (NTP, 1992)
- 115.7 °C
- Melting Point
- -120.5 °F (NTP, 1992)
- -85 °C
- Density
- 0.802 at 68 °F (USCG, 1999) - Less dense than water; will float
- 0.7965 g/cu cm at 25 °C
- Solubility
- 1 to 5 mg/mL at 70 °F (NTP, 1992)
- Water/air, blood/air, oil (olive oil)/air, oil/water, and oil/blood partition (or solubility) coefficients of methyl isobutyl ketone were measured by vial-equilibration in combination with gas chromat
- Vapor Pressure
- 5 mmHg at 67.5 °F ; 10 mmHg at 86.0 °F (NTP, 1992)
- 19.9 [mmHg]
- LogP
- log Kow = 1.31
- 1.31
- Flash Point
- 73 °F (NTP, 1992)
- 23 °C
- Refractive Index
- Index of refraction: 1.3962 at 20 °C/D
- 1.391-1.396
Calculated properties
- Molecular weight
- 100.16 g/mol
- Exact mass
- 100.088815002 Da
- XLogP3
- 1.3
- Polar surface area
- 17.1 Ų
- Complexity
- 64
- H-bond donors
- 0
- H-bond acceptors
- 1
- logP
- 1.6215
- Topological polar surface area
- 17.07 Ų
- H-bond donors
- 0
- H-bond acceptors
- 1
- Rotatable bonds
- 2
- Molar refractivity
- 30.136 cm³/mol
- Fraction sp³ carbons
- 0.8333
- QED drug-likeness
- 0.515
What it is made of
Elements
Structure
- Heavy atoms, hydrogen excluded
- 7
- Total atoms, hydrogen included
- 19
- Rings
- 0
- Aromatic rings
- 0
- Stereocentres
- 0
- Formal charge
- 0
Functional groups
Ketone
The molecule in three dimensions
The drawing above is a diagram of what is bonded to what. A molecule is not flat, and the model here is one low-energy shape generated from the connectivity — useful for seeing which groups can reach each other, and not a measured structure. A real sample is a population of conformations, interconverting.
Reactions it appears in
Other names for it
The systematic name on this record is 4-methylpentan-2-one.
The sources also call it 4-Methyl-2-pentanone, 4-Methylpentan-2-one, Isopropylacetone, Isobutyl methyl ketone, Hexone, MIBK, 2-Pentanone, 4-methyl-, 2-Methyl-4-pentanone, Shell mibk, 4-Methyl-2-oxopentane, Methylisobutylketon.
Structurally related
Seen alongside it in reaction records
Molecules that appear in the same recorded reactions as Methyl Isobutyl Ketone. This says nothing about structure: most of them are the bases, solvents, ligands and catalysts the chemistry needed, and they are here because somebody put them in the same flask.
Where these values came from
chemistry engine
What this page does not claim
Identifiers are copied from the source record, measured values are reported as published, and calculated values are marked as calculated. Nothing here is a hazard, purity or handling assessment — how the library is checked.
Where to next
More molecules under M
The rest of this shelf, a hundred names at a time.
Molar mass calculator
Work with C6H12O in a calculation, with every element's contribution shown.
Molarity calculator
Grams of Methyl Isobutyl Ketone for a volume and a concentration, or the concentration a mass gives.
Open in ReactionLens
The full record in the workstation: every atom, every bond, and the reactions it appears in.