OCTAFLUOROCYCLOBUTANE (CHEM006946)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:19:43 UTC
Update Date2016-11-09 01:09:50 UTC
Accession NumberCHEM006946
Identification
Common NameOCTAFLUOROCYCLOBUTANE
ClassSmall Molecule
DescriptionA fluorocarbon that is cyclobutane in which all eight hydrogens are replaced by fluorines.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1,1,2,2,3,3,4,4-OctafluorocyclobutaneChEBI
e 946ChEBI
e-946ChEBI
e946ChEBI
Freon 318ChEBI
Freon C 318ChEBI
Freon C-318ChEBI
PerfluorocyclobutaneChEBI
1,1,2,2,3,3,4,4-Octafluoro-cyclobutaneHMDB
C318HMDB
CyclooctafluorobutaneHMDB
Fluorocarbon C-318HMDB
Freon C318HMDB
Halocarbon C-138HMDB
Octafluoro-cyclobutaneHMDB
Propellant C318HMDB
Chemical FormulaC4F8
Average Molecular Mass200.030 g/mol
Monoisotopic Mass199.987 g/mol
CAS Registry Number115-25-3
IUPAC Nameoctafluorocyclobutane
Traditional Nameoctafluorocyclobutane
SMILESFC1(F)C(F)(F)C(F)(F)C1(F)F
InChI IdentifierInChI=1S/C4F8/c5-1(6)2(7,8)4(11,12)3(1,9)10
InChI KeyBCCOBQSFUDVTJQ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as organofluorides. Organofluorides are compounds containing a chemical bond between a carbon atom and a fluorine atom.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassOrganofluorides
Sub ClassNot Available
Direct ParentOrganofluorides
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Organofluoride
  • Alkyl halide
  • Alkyl fluoride
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.13 g/LALOGPS
logP2.98ALOGPS
logP2.8ChemAxon
logS-3.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity18.67 m³·mol⁻¹ChemAxon
Polarizability8.36 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9500000000-5faf4443ecf16cfe4ee7Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0090000000-602dc2e702cca36e6220Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0190000000-ed06d55114c63af22b08Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0590000000-24d087ab9ec873afea7fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-d8510ea56ce7a6e6d831Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-d8510ea56ce7a6e6d831Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-0900000000-d8510ea56ce7a6e6d831Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0090000000-b33a857924593fea592dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0090000000-b33a857924593fea592dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0090000000-b33a857924593fea592dSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0031292
FooDB IDFDB003338
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkOctafluorocyclobutane
Chemspider ID13846040
ChEBI ID31007
PubChem Compound ID8263
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=4729778
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=806278
3. ElSohly AM, Tschumper GS, Crocombe RA, Wang JT, Williams F: Computational and ESR studies of electron attachment to decafluorocyclopentane, octafluorocyclobutane, and hexafluorocyclopropane: electron affinities of the molecules and the structures of their stable negative ions as determined from 13C and 19F hyperfine coupling constants. J Am Chem Soc. 2005 Aug 3;127(30):10573-83.
4. Simaan JA, Aviado DM: Hemodynamic effects of aerosol propellants. I. Cardiac depression in the dog. Toxicology. 1975 Nov;5(2):127-38.
5. Zadoo S, Thompson JE: Rayleigh scattering measurements of several fluorocarbon gases. J Environ Monit. 2011 Nov;13(11):3294-7. doi: 10.1039/c1em10667h. Epub 2011 Oct 25.
6. Andersson H, van der Wijngaart W, Stemme G: Micromachined filter-chamber array with passive valves for biochemical assays on beads. Electrophoresis. 2001 Jan;22(2):249-57.
7. Peri SR, Akgun B, Satija SK, Jiang H, Enlow J, Bunning TJ, Foster MD: Control of interface nanoscale structure created by plasma-enhanced chemical vapor deposition. ACS Appl Mater Interfaces. 2011 Sep;3(9):3375-83. doi: 10.1021/am200543x. Epub 2011 Aug 29.
8. Peyman GA, Namperumalsamy P, Vygantas C: Clinical trail of intravitreal C F in retinal detachment surgery. Can J Ophthalmol. 1975 Apr;10(2):218-21.
9. Yeo LP, Yan YH, Lam YC, Chan-Park MB: Design of experiment for optimization of plasma-polymerized octafluorocyclobutane coating on very high aspect ratio silicon molds. Langmuir. 2006 Nov 21;22(24):10196-203.
10. Bhandari D, Kravchenko II, Lavrik NV, Sepaniak MJ: Nanotransfer printing using plasma etched silicon stamps and mediated by in situ deposited fluoropolymer. J Am Chem Soc. 2011 May 25;133(20):7722-4. doi: 10.1021/ja201497a. Epub 2011 Apr 28.
11. Wolf U, Scholz A, Terekhov M, Koebrich R, David M, Schreiber LM: Visualization of inert gas wash-out during high-frequency oscillatory ventilation using fluorine-19 MRI. Magn Reson Med. 2010 Nov;64(5):1478-83. doi: 10.1002/mrm.22528.
12. van der Kooij AM, Luijendijk SC: Longitudinal dispersion of gases measured in a model of the bronchial airways. J Appl Physiol (1985). 1985 Nov;59(5):1343-9.
13. Constable IJ, Swann DA: Vitreous substitution with gases. Arch Ophthalmol. 1975 Jun;93(6):416-9.
14. Spohr R, Sharma G, Forsberg P, Karlsson M, Hallen A, Westerberg L: Stroke asymmetry of tilted superhydrophobic ion track textures. Langmuir. 2010 May 4;26(9):6790-6. doi: 10.1021/la904137t.
15. Peyman GA, Vygantas CM, Bennett TO, Vygantas AM, Brubaker S: Octafluorocyclobutane in vitreous and aqueous humor replacement. Arch Ophthalmol. 1975 Jul;93(7):514-7.
16. Vygantas CM, Peyman GA, Daily MJ, Ericson ES: Octafluorocyclobutane and other gases for vitreous replacement. Arch Ophthalmol. 1973 Sep;90(3):235-6.
17. Urrets-Zavalia A, Maldonado A: The insufflation of freon in vitreoretinal surgery. Mod Probl Ophthalmol. 1977;18:253-8.
18. Shiotani M, Lund A, Lunell S, Williams F: Structures of the hexafluorocyclopropane, octafluorocyclobutane, and decafluorocyclopentane radical anions probed by experimental and computational studies of anisotropic electron spin resonance (ESR) spectra. J Phys Chem A. 2007 Jan 18;111(2):321-38.
19. Miller TM, Friedman JF, Viggiano AA: Electron attachment and detachment and the electron affinity of cyclo-C4F8. J Chem Phys. 2004 Apr 15;120(15):7024-8.
20. Brubaker S, Peyman GA, Vygantas C: Toxicity of octafluorocyclobutane after intracameral injection. Arch Ophthalmol. 1974 Oct;92(4):324-8.
21. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.