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Showing metabocard for Octafluorocyclobutane (HMDB0031292)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:09 UTC
Update Date2022-03-07 02:52:54 UTC
HMDB IDHMDB0031292
Secondary Accession Numbers
  • HMDB31292
Metabolite Identification
Common NameOctafluorocyclobutane
DescriptionPropellant and aerating agent in foamed or sprayed food products Octafluorocyclobutane is a dimer of tetrafluoroethylene. Its critical point is at 115.3 °C and 2.79 MPa. Octafluorocyclobutane, or perfluorocyclobutane, C4F8, is a compound of carbon and fluorine used in the production and processing of semiconductor materials and devices, for example as a deposition gas and etchant. It has also been investigated as a refrigerant in specialised applications, as a replacement for Ozone depleting chlorofluorocarbon refrigerants
Structure
Data?1563862106
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031292 (Octafluorocyclobutane)

  Mrv0541 05061305512D          

 12 12  0  0  0  0            999 V2000
    0.9958    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6992    0.8435    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6992   -0.0186    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8435    1.6992    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0186    1.6992    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8435   -0.8742    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0186   -0.8742    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8742    0.8435    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8742   -0.0186    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  4  1  0  0  0  0
M  END
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3D MOL for HMDB0031292 (Octafluorocyclobutane)

HMDB0031292
     RDKit          3D
Octafluorocyclobutane
 12 12  0  0  0  0  0  0  0  0999 V2000
    1.1634   -0.1508   -1.5692 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0497    0.0658   -0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1868    0.2566    0.4844 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1025   -0.9770    0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2384   -2.2320   -0.0765 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0697   -0.8045    1.7585 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0052   -0.1393   -0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1884   -0.1345    0.4082 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1187   -0.3703   -1.6254 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0861    1.0478    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2314    1.3359    1.4116 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1807    2.1024   -0.7703 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 10  2  1  0
M  END
Download

3D SDF for HMDB0031292 (Octafluorocyclobutane)

  Mrv0541 05061305512D          

 12 12  0  0  0  0            999 V2000
    0.9958    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6992    0.8435    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6992   -0.0186    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8435    1.6992    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0186    1.6992    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8435   -0.8742    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0186   -0.8742    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8742    0.8435    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8742   -0.0186    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031292

> <DATABASE_NAME>
hmdb

> <SMILES>
FC1(F)C(F)(F)C(F)(F)C1(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C4F8/c5-1(6)2(7,8)4(11,12)3(1,9)10

> <INCHI_KEY>
BCCOBQSFUDVTJQ-UHFFFAOYSA-N

> <FORMULA>
C4F8

> <MOLECULAR_WEIGHT>
200.03

> <EXACT_MASS>
199.98722564

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
8.36272978969321

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octafluorocyclobutane

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
2.8025708573333334

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
18.672000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octafluorocyclobutane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031292 (Octafluorocyclobutane)

HMDB0031292
     RDKit          3D
Octafluorocyclobutane
 12 12  0  0  0  0  0  0  0  0999 V2000
    1.1634   -0.1508   -1.5692 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0497    0.0658   -0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1868    0.2566    0.4844 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1025   -0.9770    0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2384   -2.2320   -0.0765 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0697   -0.8045    1.7585 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0052   -0.1393   -0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1884   -0.1345    0.4082 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1187   -0.3703   -1.6254 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0861    1.0478    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2314    1.3359    1.4116 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1807    2.1024   -0.7703 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 10  2  1  0
M  END
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PDB for HMDB0031292 (Octafluorocyclobutane)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.859   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.770   1.859   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.770  -0.319   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.319   0.770   0.000  0.00  0.00           C+0
HETATM    5  F   UNK     0       3.172   1.575   0.000  0.00  0.00           F+0
HETATM    6  F   UNK     0       3.172  -0.035   0.000  0.00  0.00           F+0
HETATM    7  F   UNK     0       1.575   3.172   0.000  0.00  0.00           F+0
HETATM    8  F   UNK     0      -0.035   3.172   0.000  0.00  0.00           F+0
HETATM    9  F   UNK     0       1.575  -1.632   0.000  0.00  0.00           F+0
HETATM   10  F   UNK     0      -0.035  -1.632   0.000  0.00  0.00           F+0
HETATM   11  F   UNK     0      -1.632   1.575   0.000  0.00  0.00           F+0
HETATM   12  F   UNK     0      -1.632  -0.035   0.000  0.00  0.00           F+0
CONECT    1    2    3    5    6                                             
CONECT    2    1    4    7    8                                             
CONECT    3    1    4    9   10                                             
CONECT    4    2    3   11   12                                             
CONECT    5    1                                                            
CONECT    6    1                                                            
CONECT    7    2                                                            
CONECT    8    2                                                            
CONECT    9    3                                                            
CONECT   10    3                                                            
CONECT   11    4                                                            
CONECT   12    4                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0031292 (Octafluorocyclobutane)

COMPND    HMDB0031292
HETATM    1  F1  UNL     1       1.163  -0.151  -1.569  1.00  0.00           F  
HETATM    2  C1  UNL     1       1.050   0.066  -0.223  1.00  0.00           C  
HETATM    3  F2  UNL     1       2.187   0.257   0.484  1.00  0.00           F  
HETATM    4  C2  UNL     1       0.103  -0.977   0.392  1.00  0.00           C  
HETATM    5  F3  UNL     1       0.238  -2.232  -0.076  1.00  0.00           F  
HETATM    6  F4  UNL     1       0.070  -0.805   1.758  1.00  0.00           F  
HETATM    7  C3  UNL     1      -1.005  -0.139  -0.263  1.00  0.00           C  
HETATM    8  F5  UNL     1      -2.188  -0.135   0.408  1.00  0.00           F  
HETATM    9  F6  UNL     1      -1.119  -0.370  -1.625  1.00  0.00           F  
HETATM   10  C4  UNL     1      -0.086   1.048   0.073  1.00  0.00           C  
HETATM   11  F7  UNL     1      -0.231   1.336   1.412  1.00  0.00           F  
HETATM   12  F8  UNL     1      -0.181   2.102  -0.770  1.00  0.00           F  
CONECT    1    2
CONECT    2    3    4   10
CONECT    4    5    6    7
CONECT    7    8    9   10
CONECT   10   11   12
END
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SMILES for HMDB0031292 (Octafluorocyclobutane)

FC1(F)C(F)(F)C(F)(F)C1(F)F
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INCHI for HMDB0031292 (Octafluorocyclobutane)

InChI=1S/C4F8/c5-1(6)2(7,8)4(11,12)3(1,9)10
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View in JSmolView Stereo Labels
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 Weight200.03
Monoisotopic Molecular Weight199.98722564
IUPAC Nameoctafluorocyclobutane
Traditional Nameoctafluorocyclobutane
CAS Registry Number115-25-3
SMILES
FC1(F)C(F)(F)C(F)(F)C1(F)F
InChI Identifier
InChI=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
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-41.4 °CNot Available
Boiling Point-5.99 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility0.024 mg/mL at 25 °CNot Available
LogP0.403 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003338
KNApSAcK IDNot Available
Chemspider ID13846040
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkOctafluorocyclobutane
METLIN IDNot Available
PubChem Compound8263
PDB IDNot Available
ChEBI ID31007
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1343641
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References