2-Methylcyclohexanone

A ketone, C7H12O, 112.172 g/mol. Boiling point 165.1 °C, melting point -14 °C, as published.

verified recordOrganic — ketone7 measured properties

Identifiers

Molecular formula: C₇H₁₂O
Molecular weight: 112.172 g/mol
Exact mass: 112.088815 g/mol
IUPAC name: 2-methylcyclohexan-1-one
SMILES: CC1CCCCC1=O
InChI: InChI=1S/C7H12O/c1-6-4-2-3-5-7(6)8/h6H,2-5H2,1H3
InChIKey: LFSAPCRASZRSKS-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: 329 °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.; 165.1 °Cmeasured · Sax, N.I. Dangerous Properties of Industrial Materials. 6th ed. New York, NY: Van Nostrand Reinhold, 1984., p. 1832; 162-163 °Cmeasured · reference compound database; 329 °Fmeasured · reference compound database; 165.1 °C @760 [mm Hg]measured · reference compound database; 325 °Fmeasured · reference compound database
Melting Point: -6.8 °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.; -14 °Cmeasured · Sax, N.I. Dangerous Properties of Industrial Materials. 6th ed. New York, NY: Van Nostrand Reinhold, 1984., p. 1832; 6.8 °Fmeasured · reference compound database; -14 °Cmeasured · reference compound database; 7 °Fmeasured · reference compound database
Flash Point: 118 °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.; 118 °Fmeasured · reference compound database; 118 °Fmeasured · reference compound database; 118 °Fmeasured · reference compound database
Solubility: Insoluble (NIOSH, 2024)measured · reference compound database; Insol in water; sol in alcohol and ethermeasured · Sax, N.I. Dangerous Properties of Industrial Materials. 6th ed. New York, NY: Van Nostrand Reinhold, 1984., p. 1832; insoluble in water; soluble in ethermeasured · reference compound database; Miscible at room temperature (in ethanol)measured · reference compound database; Insolublemeasured · reference compound database
Density: 0.93 (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.; 0.925 at 20 °C/4 °Cmeasured · Sax, N.I. Dangerous Properties of Industrial Materials. 6th ed. New York, NY: Van Nostrand Reinhold, 1984., p. 1832; 0.924-0.926measured · reference compound database; 0.93measured · reference compound database; 0.92 @25 °Cmeasured · reference compound database; 0.93measured · reference compound database
Vapor Pressure: 1 mmHg (NIOSH, 2024)measured · reference compound database; 2.25 [mmHg]measured · reference compound database; 1 mmHgmeasured · reference compound database; 1 mmHgmeasured · reference compound database
Refractive Index: 1.444-1.450measured · reference compound database

Calculated properties

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

Molecular weight: 112.17 g/molcalculated · reference compound database; Average mass of one molecule, from reference compound database.
Exact mass: 112.088815002 Dacalculated · reference compound database; Mass of the most common isotopic form.
XLogP3: 1.5calculated · reference compound database; Estimated oil/water partition, computed by reference compound database.
Polar surface area: 17.1 Å²calculated · reference compound database; Polar surface area as computed by reference compound database.
Complexity: 96calculated · reference compound database; A rough measure of how intricate the structure is.
H-bond donors: 0calculated · reference compound database
H-bond acceptors: 1calculated · reference compound database
logP: 1.7656calculated · 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: 0calculated · chemistry engine; Single bonds the molecule can freely twist around.
Molar refractivity: 32.639 cm³/molcalculated · chemistry engine; Relates to the molecule's polarisability.
Fraction sp³ carbons: 0.8571calculated · chemistry engine; Share of carbon atoms with tetrahedral bonding.
QED drug-likeness: 0.4664calculated · chemistry engine; Quantitative estimate of drug-likeness (0–1).

What it is made of

Elements

C Carbon7 atoms · 75.0% by mass
O Oxygen1 atom · 14.3% by mass
H Hydrogen12 atoms · 10.8% 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: 8
Total atoms, hydrogen included: 20
Rings: 1
Aromatic rings: 0
Stereocentres: 1
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 2-Methylcyclohexanone yet.

Other names for it

The systematic name on this record is 2-methylcyclohexan-1-one.

The sources also call it 2-methylcyclohexan-1-one, o-Methylcyclohexanone, 2-Methyl-1-cyclohexanone, Cyclohexanone, 2-methyl-, 2-Metilcicloesanone, alpha-Methylcyclohexanone, Methylanon, Sexton B, 2-Methyl-cyclohexanon, METHYL ANONE, NSC-524.

Structurally related

Molecules sharing this formula, or whose fingerprint is at least 40% similar to this one. Similarity is Tanimoto on Morgan fingerprints over this library only — it is a measure of structural overlap, not of how alike they behave.

(Cyclohex-1-en-1-yl)methanol

C7H12O

Where these values came from

reference compound database11419
compound record
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.