3-Methyl-2-butanone

A ketone, C5H10O, 86.134 g/mol. Boiling point 94.33 °C, melting point -93.1 °C, as published.

verified recordOrganic — ketone9 measured properties

Identifiers

Molecular formula: C₅H₁₀O
Molecular weight: 86.134 g/mol
Exact mass: 86.073165 g/mol
SMILES: CC(=O)C(C)C
InChI: InChI=1S/C5H10O/c1-4(2)5(3)6/h4H,1-3H3
InChIKey: SYBYTAAJFKOIEJ-UHFFFAOYSA-N

Open in ReactionLens Use in reaction prediction

Measured properties

Published measurements, each with its source. Two readings of one property are both shown, in the units each used.

Boiling Point: 201 °F at 760 mmHg (USCG, 1999)measured · U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.; 94.33 °Cmeasured · Lide, D.R. CRC Handbook of Chemistry and Physics 88TH Edition 2007-2008. CRC Press, Taylor & Francis, Boca Raton, FL 2007, p. 3-344; 93-95 °Cmeasured · reference compound database; 201 °Fmeasured · reference compound database; 199 °Fmeasured · reference compound database
Melting Point: -134 °F (USCG, 1999)measured · U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.; -93.1 °Cmeasured · Lide, D.R. CRC Handbook of Chemistry and Physics 88TH Edition 2007-2008. CRC Press, Taylor & Francis, Boca Raton, FL 2007, p. 3-344; -92 °Cmeasured · reference compound database; -134 °Fmeasured · reference compound database; -134 °Fmeasured · reference compound database
Flash Point: 43 °F (USCG, 1999)measured · U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.; -1 °Cmeasured · reference compound database; 52 °F (11 °C)measured · National Fire Protection Association; Fire Protection Guide to Hazardous Materials. 14TH Edition, Quincy, MA 2010, p. 325-86; -1 °C c.c.measured · reference compound database; 43 °Fmeasured · reference compound database
Solubility: Very slight (NIOSH, 2024)measured · reference compound database; Miscible with ethanol, ethyl ether; very soluble in acetone; soluble in carbon tetrachloridemeasured · Lide, D.R. CRC Handbook of Chemistry and Physics 88TH Edition 2007-2008. CRC Press, Taylor & Francis, Boca Raton, FL 2007, p. 3-344; In water, 5.237X10+4 mg/L at 20 °Cmeasured · Yalkowsky, S.H., He, Yan., Handbook of Aqueous Solubility Data: An Extensive Compilation of Aqueous Solubility Data for Organic Compounds Extracted from the AQUASOL dATAbASE. CRC Press LLC, Boca Raton, FL. 2003., p. 165; Solubility in water, g/100ml at 20 °C: 0.6 (poor)measured · reference compound database; Very slightmeasured · reference compound database
Density: 0.8051 at 68 °F (USCG, 1999) - Less dense than water; will floatmeasured · U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.; 0.8501 g/cu cm at 20 °Cmeasured · Lide, D.R. CRC Handbook of Chemistry and Physics 88TH Edition 2007-2008. CRC Press, Taylor & Francis, Boca Raton, FL 2007, p. 3-344; 0.8 g/cm³measured · reference compound database; Relative density of the vapour/air-mixture at 20 °C (air = 1): 1.10measured · reference compound database; 0.81measured · reference compound database; 0.805 @ 16°Cmeasured · reference compound database; 0.81measured · reference compound database
Vapor Pressure: 67.21 mmHg (USCG, 1999)measured · U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.; 52.2 [mmHg]measured · reference compound database; 52.5 mm Hg at 25 °C (extrapolated)measured · Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.; Vapor pressure, kPa at 20 °C: 5.5measured · reference compound database; 42 mmHgmeasured · reference compound database; 42 mmHgmeasured · reference compound database
LogP: log Kow = 0.84measured · Hansch, C., Leo, A., D. Hoekman. Exploring QSAR - Hydrophobic, Electronic, and Steric Constants. Washington, DC: American Chemical Society., 1995., p. 14; 0.84measured · reference compound database; 0.84measured · reference compound database
Viscosity: 0.63 mm²/s at 16 °Cmeasured · reference compound database
Refractive Index: Index of refraction = 1.3880 at 20 °C/Dmeasured · Lide, D.R. CRC Handbook of Chemistry and Physics 88TH Edition 2007-2008. CRC Press, Taylor & Francis, Boca Raton, FL 2007, p. 3-344; Index of refraction: 1.3887 at 20 °C/D; 1.3861 at 25 °C/Dmeasured · O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Whitehouse Station, NJ: Merck and Co., Inc., 2006., p. 1050

Calculated properties

Derived from the structure, not from a sample; kept apart from the measurements above.

logP: 1.2314calculated · chemistry engine; Estimated preference for oil over water. Higher means more oil-like.
Topological polar surface area: 17.07 Å²calculated · chemistry engine; Surface area from polar atoms; relates to how easily a molecule crosses membranes.
H-bond donors: 0calculated · chemistry engine; Atoms that can donate a hydrogen bond.
H-bond acceptors: 1calculated · chemistry engine; Atoms that can accept a hydrogen bond.
Rotatable bonds: 1calculated · chemistry engine; Single bonds the molecule can freely twist around.
Molar refractivity: 25.519 cm³/molcalculated · chemistry engine; Relates to the molecule's polarisability.
Fraction sp³ carbons: 0.8calculated · chemistry engine; Share of carbon atoms with tetrahedral bonding.
QED drug-likeness: 0.4688calculated · chemistry engine; Quantitative estimate of drug-likeness (0–1).

What it is made of

Elements

C Carbon5 atoms · 69.7% by mass
O Oxygen1 atom · 18.6% by mass
H Hydrogen10 atoms · 11.7% by mass

Percentages are of the molecular weight above, worked out the same way the molar mass calculator does it.

Structure

Heavy atoms, hydrogen excluded: 6
Total atoms, hydrogen included: 16
Rings: 0
Aromatic rings: 0
Stereocentres: 0
Formal charge: 0

Functional groups

Ketone
A carbonyl bonded to two carbons.

Matched by structural pattern, not by a measurement.

The molecule in three dimensions

Rotate and inspect the atoms. Loaded only when you ask, so the page stays light.

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

No documented reaction with a written procedure and a source involves 3-Methyl-2-butanone yet.

Other names for it

No systematic name is recorded.

The sources also call it 3-Methylbutan-2-one, Methyl isopropyl ketone, Isopropyl methyl ketone, 2-Acetylpropane, 2-Butanone, 3-methyl-, MIPK, Ketone, isopropyl methyl, 2-Acetyl propane, Methylbutanone, 3-methyl butan-2-one, 2-isopentanone, Methyl butanone-2.

Structurally related

Nothing structurally close to 3-Methyl-2-butanone has a page here yet.

Where these values came from

chemistry engine
structure perception

compound record.

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.