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Cycloheptane

Athanor · official

C7H14 · 98.19 g/mol

Rings
Open in Athanor
The structure of Cycloheptane
Drawn from its SMILES with RDKit300
FlammableHealth hazardDangerHighly Flammable liquid and vapor · May be fatal if swallowed and enters airways · Harmful to aquatic life with long lasting effects · May cause long lasting harmful effects to aquatic life

Names and identifiers

IUPAC name
cycloheptane
Synonyms
Suberane, Heptamethylene, UNII-VTZ53P34JA
+ 35 more

VTZ53P34JA, HSDB 59, NSC 5164, NSC-5164, EINECS 206-030-2, DTXSID0074269, RefChem:5717, DTXCID1037931, 206-030-2, MFCD00004147, cycloheptan, UN2241, Cycloheptane, 98%, SCHEMBL892, SCHEMBL2315, SCHEMBL8198, HEPTAMETHYLENE [HSDB], SCHEMBL101586, SCHEMBL113561, SCHEMBL132497, SCHEMBL333890, CHEMBL453194, SCHEMBL1672487, SCHEMBL1723224, SCHEMBL2232677, SCHEMBL2466994, SCHEMBL3029005, SCHEMBL5397984, SCHEMBL7689031, SCHEMBL7689970, SCHEMBL7689983, SCHEMBL7694325, SCHEMBL7695201, SCHEMBL7695861, SCHEMBL7696851

Molecular formula
C7H14
Empirical formula
CH2
Molecular weight
98.19 g/mol
Exact mass
98.10955
CAS number
291-64-5
PubChem CID
9265
Canonical SMILES
C1CCCCCC1
Isomeric SMILES
C1CCCCCC1
InChI
InChI=1S/C7H14/c1-2-4-6-7-5-3-1/h1-7H2
InChIKey
DMEGYFMYUHOHGS-UHFFFAOYSA-N
Molfile

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

Physical properties

TemperaturePressureDensity
Appearance
Colorless liquid[2]
2 values

From Hazardous Substances Data Bank (HSDB), the most authoritative source here.

ValueAs writtenSource
–Cycloheptane appears as a colorless oily liquid. Insoluble in water and less dense than water. Flash point 60 °F. Vapors heavier than air. Inhalation of high concentrations may have a narcotic effect. Used to make other chemicals.[1] CAMEO Chemicals
–shownColorless liquid[2] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 15th Edition. John Wiley & Sons, Inc. New York, NY 2007., p. 358
Melting point
-12.0 °C (10.4 °F, USCG 1999)[1]
Boiling point
118.5 °C (245.3 °F) at 760 mmHg (USCG, 1999)[1]
Density
0.811 (USCG, 1999) - Less dense than water[1]
Solubility in water
In water, 30 mg/L at 25 °C[2]
log P
log Kow = 4.0[2]
Vapor pressure
21.6 mmHg at 25 °C[2]
Flash point
6 °C (43 °F) (Closed cup)[2]
3 values

2 of 2 sources agree on it (most common value).

ValueAs writtenSource
6 °C43 °F (USCG, 1999)[1] CAMEO Chemicalscites 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.
6 °Cshown6 °C (43 °F) (Closed cup)[2] Hazardous Substances Data Bank (HSDB)cites Sigma-Aldrich; Material Safety Data Sheet for Cycloheptane. Product Number: C98403, Version 3.5 (Revision Date 06/26/2014). Available from, as of October 7, 2014: https://www.sigmaaldrich.com/safety-center.html
< 21 °C<70 °F (<21 °C) (Closed cup)[2] Hazardous Substances Data Bank (HSDB)cites National Fire Protection Association; Fire Protection Guide to Hazardous Materials. 14TH Edition, Quincy, MA 2010, p. 325-34

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
7
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 PubChem
Complexity
19 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%98.1107.7%99.113100.116

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
2.73 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-2.17 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: 98.19
  • log P ≤ 5 (Crippen): 2.73
  • 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: 95 company reports to ECHA. Source [3].

  • Flammable
  • Health hazard
300
NFPA 704[2]
  • H225Highly Flammable liquid and vapor (83.2% of reports)
  • H304May be fatal if swallowed and enters airways (82.1% of reports)
  • H412Harmful to aquatic life with long lasting effects (13.7% of reports)
  • H413May cause long lasting harmful effects to aquatic life (16.8% of reports)

Precautionary statements: P210, P233, P240, P241, P242, P243, P273, P280, P301+P316, P303+P361+P353, P331, P370+P378, P403+P235, P405, P501

View all classifications (2)
  • [3] European Chemicals Agency (ECHA) · 95 reports · DangerH225, H304, H412, H413
  • [2] Hazardous Substances Data Bank (HSDB) · DangerH225, H304

First aid

  • Inhalation: Call for medical aid. Remove the victim to fresh air. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Eyes: Flush with copious amounts of water for at least 15 minutes. Skin: Flush with water. (USCG, 1999)[1]
  • General First Aid: · Call 911 or emergency medical service. · Ensure that medical personnel are aware of the material(s) involved, take precautions to protect themselves and avoid contamination. · Move victim to fresh air if it can be done safely. · Administer oxygen if breathing is difficult. · If victim is not breathing: -- DO NOT perform mouth-to-mouth resuscitation; the victim may have ingested or inhaled the substance. -- If equipped and pulse detected, wash face and mouth, then give artificial respiration using a proper respiratory medical device (bag-valve mask, pocket mask equipped…[4]

Storage

  • Conditions for safe storage, including any incompatibilities: Store in cool place. Keep container tightly closed in a dry and well-ventilated place. Containers which are opened must be carefully resealed and kept upright to prevent leakage.[2]

Incompatibilities

  • Incompatible materials: Strong oxidizing agents[2]

Safety data sheets on the supplier’s page: TCI (Tokyo Chemical Industry), abcr GmbH, Angene Chemical.

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]CAMEO Chemicals · Public domain (NOAA) · via PubChem · retrieved 2026-10-14
  2. [2]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
  3. [3]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
  4. [4]Emergency Response Guidebook (ERG) · Public domain (US DOT) · via PubChem · retrieved 2026-10-14
  5. [5]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
  6. [6]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  7. [7]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
  8. [8]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
  9. [9]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
  10. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  11. ·Literature on PubChem

Data last updated 2026-10-14.