Butylcyclohexane (CHEM034513)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:58:35 UTC
Update Date2016-11-09 01:21:08 UTC
Accession NumberCHEM034513
Identification
Common NameButylcyclohexane
ClassSmall Molecule
DescriptionButylcyclohexane is found in fruits. Butylcyclohexane is a constituent of the fruit of Carica papaya (papaya).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Butyl-cyclohexaneChEMBL, HMDB
1-Cyclohexyl-butaneHMDB
1-CyclohexylbutaneHMDB
N-Butyl-cyclohexaneHMDB
N-ButylcyclohexaneHMDB
Chemical FormulaC10H20
Average Molecular Mass140.266 g/mol
Monoisotopic Mass140.157 g/mol
CAS Registry Number1678-93-9
IUPAC Namebutylcyclohexane
Traditional Namebutylcyclohexane
SMILESCCCCC1CCCCC1
InChI IdentifierInChI=1S/C10H20/c1-2-3-7-10-8-5-4-6-9-10/h10H,2-9H2,1H3
InChI KeyGGBJHURWWWLEQH-UHFFFAOYSA-N
Chemical Taxonomy
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
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 Solubility0.00067 g/LALOGPS
logP5.58ALOGPS
logP4.29ChemAxon
logS-5.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity45.96 m³·mol⁻¹ChemAxon
Polarizability19.16 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-603c89bf672005100849Spectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-000i-2900000000-060457139701137f2400Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-603c89bf672005100849Spectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-000i-2900000000-060457139701137f2400Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01rw-9300000000-b714f5c5385ec00bb671Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-1900000000-4c6a2ae28d5aa8342dffSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0007-9500000000-c20505943eae91724b00Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9100000000-c8453271c6fe5bc16bcbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-33aaa34a415ef13c00e2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-910025d368e0f53d344aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-007t-7900000000-1928c3bfb8bf5a4aaffdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0537-9300000000-9032cc0f5f8367d54dc9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9000000000-e2914753c14e5c3bf24aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-f0c6f7c2985272911ff6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-61228056f9f6f21ecfb6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-7ac250d4045cd5a59c91Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0019-6900000000-b9e353de4b87f4540c05Spectrum
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 IDHMDB0041402
FooDB IDFDB021341
Phenol Explorer IDNot Available
KNApSAcK IDC00053927
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID14753
ChEBI IDNot Available
PubChem Compound ID15506
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. MacKinnon G, Duncan HJ: Phytotoxicity of branched cyclohexanes found in the volatile fraction of diesel fuel on germination of selected grass species. Chemosphere. 2013 Jan;90(3):952-7. doi: 10.1016/j.chemosphere.2012.06.038. Epub 2012 Jul 21.
2. Gill G, Pawar DM, Noe EA: Conformational study of cis-1,4-di-tert-butylcyclohexane by dynamic NMR spectroscopy and computational methods. Observation of chair and twist-boat conformations. J Org Chem. 2005 Dec 23;70(26):10726-31.
3. Mandanici A, Cutroni M, Triolo A, Rodriguez-Mora V, Ramos MA: Thermodynamic study of alkyl-cyclohexanes in liquid, glassy, and crystalline states. J Chem Phys. 2006 Aug 7;125(5):054514.
4. Juvonen RO, Gynther J, Pasanen M, Alhava E, Poso A: Pronounced differences in inhibition potency of lactone and non-lactone compounds for mouse and human coumarin 7-hydroxylases (CYP2A5 and CYP2A6). Xenobiotica. 2000 Jan;30(1):81-92.
5. Aam BB, Myhre O, Fonnum F: Transcellular signalling pathways and TNF-alpha release involved in formation of reactive oxygen species in rat alveolar macrophages exposed to tert-butylcyclohexane. Arch Toxicol. 2003 Dec;77(12):678-84. Epub 2003 Sep 10.
6. Dreiem A, Myhre O, Fonnum F: Involvement of the extracellular signal regulated kinase pathway in hydrocarbon-induced reactive oxygen species formation in human neutrophil granulocytes. Toxicol Appl Pharmacol. 2003 Jul 15;190(2):102-10.
7. Devine AB, Lack RE: Structure and biological activity of steroids. I. The hydrogen-bonding properties of halogenohydrins in the t-butylcyclohexane and steroid series. J Chem Soc Perkin 1. 1966;21:1902-7.
8. Rivedal E, Mikalsen SO, Roseng LE, Sanner T, Eide I: Effects of hydrocarbons on transformation and intercellular communication in Syrian hamster embryo cells. Pharmacol Toxicol. 1992 Jul;71(1):57-61.
9. Ma Y, Ramirez A, Singh KJ, Keresztes I, Collum DB: Lithium diisopropylamide solvated by hexamethylphosphoramide: substrate-dependent mechanisms for dehydrobrominations. J Am Chem Soc. 2006 Dec 6;128(48):15399-404.
10. Henningsen GM, Yu KO, Salomon RA, Ferry MJ, Lopez I, Roberts J, Serve MP: The metabolism of t-butylcyclohexane in Fischer-344 male rats with hyaline droplet nephropathy. Toxicol Lett. 1987 Dec;39(2-3):313-8.
11. Landstetter C, Wallner G: Determination of strontium-90 in deer bones by liquid scintillation spectrometry after separation on Sr-specific ion exchange columns. J Environ Radioact. 2006;87(3):315-24. Epub 2006 Feb 20.
12. Dreiem A, Ring A, Fonnum F: Organic solvent-induced cell death in rat cerebellar granule cells: structure dependence of c10 hydrocarbons and relationship to reactive oxygen species formation. Neurotoxicology. 2005 Jun;26(3):321-30.
13. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.