Record Information
Version1.0
Creation date2010-04-08 22:04:42 UTC
Update date2018-01-23 18:45:53 UTC
Primary IDFDB000761
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCyclohexane
DescriptionDiluent in colour additive mixtures for food use. Cyclohexane is found in kohlrabi.
CAS Number110-82-7
Structure
Thumb
Synonyms
SynonymSource
CyclohexanChEBI
HexahydrobenzeneChEBI
HexamethyleneChEBI
HexanaphtheneChEBI
Hexahydro-benzeneHMDB
Benzene, hexahydro-biospider
hexahydro-BenzeneHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.039 g/LALOGPS
logP3.46ALOGPS
logP2.67ChemAxon
logS-3.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity27.61 m³·mol⁻¹ChemAxon
Polarizability11.07 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC6H12
IUPAC namecyclohexane
InChI IdentifierInChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2
InChI KeyXDTMQSROBMDMFD-UHFFFAOYSA-N
Isomeric SMILESC1CCCCC1
Average Molecular Weight84.1595
Monoisotopic Molecular Weight84.093900384
Classification
Description belongs to the class of organic compounds known as cycloalkanes. These are saturated monocyclic hydrocarbons (with or without side chains).
KingdomOrganic compounds
Super ClassHydrocarbons
ClassSaturated hydrocarbons
Sub ClassCycloalkanes
Direct ParentCycloalkanes
Alternative ParentsNot Available
Substituents
  • Cycloalkane
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Source:

Biological location:

Role

Environmental role:

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 85.63%; H 14.37%DFC
Melting PointMp 6.5°DFC
Boiling PointBp 81°DFC
Experimental Water Solubility0.055 mg/mL at 25 oCMCAULIFFE,C (1966)
Experimental logP3.44HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 0.78DFC
Refractive Indexn20D 1.4262DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-fa371e4a0a1a00f32fb2View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-c9adeb7bca08187b71b6View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-14e97092ea29e622dae3View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-34ac8fd123caac81b782View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-001i-9000000000-0bd8fb51fcff3d162a79View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-fa371e4a0a1a00f32fb2View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-c9adeb7bca08187b71b6View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-14e97092ea29e622dae3View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-34ac8fd123caac81b782View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-001i-9000000000-0bd8fb51fcff3d162a79View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001l-9000000000-b615c4245974ad3f563bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-9cf791d15a6c7c100243View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9000000000-2e3db4a621e8d150655eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-0909e8df2dab6a8a3038View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-9000000000-b52cb2415db29a5e580eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9000000000-b52cb2415db29a5e580eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-10ba67e4fd716d27d8f7View in MoNA
MSMass Spectrum (Electron Ionization)splash10-0a5c-9000000000-dac3fa3cc6a9fe8db32aView in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID7787
ChEMBL IDCHEMBL15980
KEGG Compound IDC11249
Pubchem Compound ID8078
Pubchem Substance IDNot Available
ChEBI ID29005
Phenol-Explorer IDNot Available
DrugBank IDDB03561
HMDB IDHMDB29597
CRC / DFC (Dictionary of Food Compounds) IDBGW14-L:BGW14-L
EAFUS ID788
Dr. Duke IDCYCLOHEXANE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDCHX
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDCyclohexane
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).