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Cyclooctane

Athanor · official

C8H16 · 112.21 g/mol

Rings
Open in Athanor
The structure of Cyclooctane
Drawn from its SMILES with RDKit
FlammableHarmful or irritantHealth hazardEnvironmental hazardDangerFlammable liquid and vapor · May be fatal if swallowed and enters airways · Causes skin irritation · May cause an allergic skin reaction · Very toxic to aquatic life · Very toxic to aquatic life with long lasting effects

Names and identifiers

IUPAC name
cyclooctane
Synonyms
KKZ3KBS654, 1,2-CYCLOOCTANE, NSC-72426
+ 35 more

DTXSID9075377, RefChem:580897, DTXCID4037952, 206-031-8, Octamethylene, Cyclooctan, MFCD00004162, UNII-KKZ3KBS654, EINECS 206-031-8, NSC 72426, Cyclooctane, >=99%, AI3-26694, Cambridge id 6337558, Cambridge id 6511221, Cambridge id 6544558, SCHEMBL3493, SCHEMBL31262, SCHEMBL64999, SCHEMBL93121, SCHEMBL105736, SCHEMBL129978, SCHEMBL131111, SCHEMBL452390, CHEMBL452651, SCHEMBL1673036, SCHEMBL2233490, SCHEMBL7065100, SCHEMBL9866494, Cyclooctane, analytical standard, SCHEMBL23908691, SCHEMBL23908695, SCHEMBL23908715, CHEBI:229287, NSC72426, AKOS015916198

Molecular formula
C8H16
Empirical formula
CH2
Molecular weight
112.21 g/mol
Exact mass
112.12520
CAS number
292-64-8
PubChem CID
9266
Canonical SMILES
C1CCCCCCC1
Isomeric SMILES
C1CCCCCCC1
InChI
InChI=1S/C8H16/c1-2-4-6-8-7-5-3-1/h1-8H2
InChIKey
WJTCGQSWYFHTAC-UHFFFAOYSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Physical properties

TemperaturePressureDensity
Melting point
15 °C[1]
Boiling point
151 °C @760 [mmHg][1]
Density
0.836 @25 °C[1]

Each value as its source reports it, with the source's number after it (listed under References). Where several sources report a property, the row shows the value most of them agree on, the rule the app uses; open the values to see every one.

Calculated

Heavy atoms
8
Rings
1
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
1
H-bond donors
0
H-bond acceptors
0
Rotatable bonds
0
TPSA (Ų)
0
Formal charge
0
XLogP3
4.5 PubChem
Complexity
24 PubChem
Stereocenters
None
Double-bond geometry
None specified
Point group
C2 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C85.63%
  • H14.37%

Isotope pattern

100%112.1258.8%113.129114.132

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P
3.12 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-2.5 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
1 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 112.22
  • log P ≤ 5 (Crippen): 3.12
  • H-bond donors ≤ 5: 0
  • H-bond acceptors ≤ 10: 0

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

Danger

Most widely reported: 75 company reports to ECHA. Source [2].

  • Flammable
  • Harmful or irritant
  • Health hazard
  • Environmental hazard
  • H226Flammable liquid and vapor
  • H304May be fatal if swallowed and enters airways (48% of reports)
  • H315Causes skin irritation (12% of reports)
  • H317May cause an allergic skin reaction (12% of reports)
  • H400Very toxic to aquatic life (12% of reports)
  • H410Very toxic to aquatic life with long lasting effects (12% of reports)

Precautionary statements: P210, P233, P240, P241, P242, P243, P261, P264, P272, P273, P280, P301+P316, P302+P352, P303+P361+P353, P321, P331, P332+P317, P333+P317, P362+P364, P370+P378, P391, P403+P235, P405, P501

Safety data sheets on the supplier’s page: 1st Scientific, Smolecule, Debye Scientific Co., Ltd.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. [1]PAC Chemical Database, U.S. Department of Energy · Public domain (US DOE) · via PubChem · retrieved 2026-10-14
  2. [2]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
  3. [3]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
  4. [4]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  5. [5]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
  6. [6]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
  7. [7]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
  8. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  9. ·Literature on PubChem

Data last updated 2026-10-14.