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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:05:00 UTC
Update Date2022-03-07 02:57:00 UTC
HMDB IDHMDB0041402
Secondary Accession Numbers
  • HMDB41402
Metabolite Identification
Common NameButylcyclohexane
DescriptionButylcyclohexane belongs to the class of organic compounds known as cycloalkanes. These are saturated monocyclic hydrocarbons (with or without side chains). Thus, butylcyclohexane is considered to be a hydrocarbon. Butylcyclohexane has been detected, but not quantified in, corns (Zea mays) and fruits. This could make butylcyclohexane a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Butylcyclohexane.
Structure
Thumb
Synonyms
ValueSource
Butyl-cyclohexaneChEMBL, HMDB
1-Cyclohexyl-butaneHMDB
1-CyclohexylbutaneHMDB
N-Butyl-cyclohexaneHMDB
N-ButylcyclohexaneHMDB
Chemical FormulaC10H20
Average Molecular Weight140.2658
Monoisotopic Molecular Weight140.15650064
IUPAC Namebutylcyclohexane
Traditional Namebutylcyclohexane
CAS Registry Number1678-93-9
SMILES
CCCCC1CCCCC1
InChI Identifier
InChI=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
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-74.7 °CNot Available
Boiling Point180.90 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1.14 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP5.227 (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 IDFDB021341
KNApSAcK IDC00053927
Chemspider ID14753
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15506
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1226261
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References