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Cycloheptanone

A ketone, C7H12O, 112.172 g/mol. Boiling point 178.5-179.5 @ 760 MM HG, density 0.9508 @ 20 °C/4 °C, as published.

verified record, Organic — ketone, 4 measured properties

Identifiers

Molecular formula
C₇H₁₂O
Molecular weight
112.172 g/mol
Exact mass
112.088815 g/mol
SMILES
O=C1CCCCCC1
InChI
InChI=1S/C7H12O/c8-7-5-3-1-2-4-6-7/h1-6H2
InChIKey
CGZZMOTZOONQIA-UHFFFAOYSA-N
Open in ReactionLensUse 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
178.5-179.5 @ 760 MM HGmeasured · Weast, R.C. (ed.). Handbook of Chemistry and Physics. 57th ed. Cleveland: CRC Press Inc., 1976., p. C-260
Solubility
INSOL IN WATER; SOL IN ETHER, VERY SOL IN ALCOHOLmeasured · Weast, R.C. (ed.). Handbook of Chemistry and Physics. 57th ed. Cleveland: CRC Press Inc., 1976., p. C-260
Density
0.9508 @ 20 °C/4 °Cmeasured · Weast, R.C. (ed.). Handbook of Chemistry and Physics. 57th ed. Cleveland: CRC Press Inc., 1976., p. C-260
Refractive Index
INDEX OF REFRACTION: 1.4608 @ 20 °C; MAX ABSORPTION (ALCOHOL): 285 NM (LOG E= 1.30)measured · Weast, R.C. (ed.). Handbook of Chemistry and Physics. 57th ed. Cleveland: CRC Press Inc., 1976., p. C-260

Calculated properties

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

logP
1.9097calculated · chemistry engine
Estimated preference for oil over water. Higher means more oil-like.
Topological polar surface area
17.07 Ųcalculated · 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
32.709 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
0.4373calculated · chemistry engine
Quantitative estimate of drug-likeness (0–1).

What it is made of

Elements

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
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 Cycloheptanone yet.

Other names for it

No systematic name is recorded.

The sources also call it Ketocycloheptane, Suberone, Suberon, Ketoheptamethylene, cycloheptan-1-one, cycloheptanon, cyclo-heptanone, Cycloheptanone, 98%, Cycloheptanone, 99%, CYCLOHEPTANONE [MI].

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

Seen alongside it in reaction records

Molecules that appear in the same recorded reactions as Cycloheptanone. 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.

(4-Bromophenyl)(3-fluoro-4-hydroxyphenyl)methanone

used as a reactant

C₁₃H₈BrFO₂, 295.107 g/mol.

(4-Bromophenyl)(4-hydroxyphenyl)methanone

used as a reactant

C₁₃H₉BrO₂, 277.117 g/mol.

1'-cycloheptylspiro[benzo[d][1,3]oxazine-4,4'-piperidin]-2(1H)-one

formed as a product

C₁₉H₂₆N₂O₂, 314.429 g/mol.

1,2-Dichloroethane

used as a reactant

C₂H₄Cl₂, 98.96 g/mol.

(4-Bromo-3-fluorophenyl)(4-hydroxyphenyl)methanone

used as a reactant

C₁₃H₈BrFO₂, 295.107 g/mol.

(4-Bromo-2-fluorophenyl)(4-hydroxyphenyl)methanone

used as a reactant

C₁₃H₈BrFO₂, 295.107 g/mol.

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.

Where to next

More molecules under C

The rest of this shelf, a hundred names at a time.

Molar mass calculator

Work with C7H12O in a calculation, with every element's contribution shown.

Molarity calculator

Grams of Cycloheptanone 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.