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> Main
CHEBI:165745 - methylcyclohexane
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ChEBI Ontology
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ChEBI Name
methylcyclohexane
ChEBI ID
CHEBI:165745
Definition
A cycloalkane that is cyclohexane substituted by a single methyl group.
Stars
This entity has been manually annotated by the ChEBI Team.
Submitter
MetaboLights
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Formula
C7H14
Net Charge
0
Average Mass
98.189
Monoisotopic Mass
98.10955
InChI
InChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3
InChIKey
UAEPNZWRGJTJPN-UHFFFAOYSA-N
SMILES
CC1CCCCC1
Metabolite of Species
Details
Opuntia ficus-indica
(NCBI:txid371859)
See:
DOI
Homo sapiens
(NCBI:txid9606)
Identified in the breath of patients with colorectal cancer. See:
DOI
Roles Classification
Chemical Role
(s):
aprotic solvent
Biological Role
(s):
human metabolite
Any mammalian metabolite produced during a metabolic reaction in humans (
Homo sapiens
).
plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
Application
(s):
aprotic solvent
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
methylcyclohexane (
CHEBI:165745
)
has parent hydride
cyclohexane (
CHEBI:29005
)
methylcyclohexane (
CHEBI:165745
)
has role
aprotic solvent (
CHEBI:48357
)
methylcyclohexane (
CHEBI:165745
)
has role
human metabolite (
CHEBI:77746
)
methylcyclohexane (
CHEBI:165745
)
has role
plant metabolite (
CHEBI:76924
)
methylcyclohexane (
CHEBI:165745
)
is a
cycloalkane (
CHEBI:23453
)
methylcyclohexane (
CHEBI:165745
)
is a
volatile organic compound (
CHEBI:134179
)
IUPAC Name
methylcyclohexane
Synonyms
Sources
cyclohexylmethane
ChemIDplus
hexahydrotoluene
ChemIDplus
methyl cyclohexane
ChEBI
methyl-cyclohexane
ChEBI
sextone B
ChemIDplus
toluene hexahydride
ChemIDplus
Manual Xrefs
Databases
7674
ChemSpider
C00035853
KNApSAcK
FDB004722
FooDB
LMFA11000660
LIPID MAPS
Methylcyclohexane
Wikipedia
QTE
PDBeChem
View more database links
Registry Numbers
Types
Sources
108-87-2
CAS Registry Number
NIST Chemistry WebBook
108-87-2
CAS Registry Number
ChemIDplus
505972
Reaxys Registry Number
Reaxys
Citations
Types
Sources
16392847
PubMed citation
Europe PMC
22097862
PubMed citation
Europe PMC
27228731
PubMed citation
Europe PMC
27976520
PubMed citation
Europe PMC
29873476
PubMed citation
Europe PMC
30489070
PubMed citation
Europe PMC
31196293
PubMed citation
Europe PMC
31365258
PubMed citation
Europe PMC
31893214
PubMed citation
Europe PMC
31984280
PubMed citation
Europe PMC
32195573
PubMed citation
Europe PMC
33092386
PubMed citation
Europe PMC
33260965
PubMed citation
Europe PMC
33284739
PubMed citation
Europe PMC
33296761
PubMed citation
Europe PMC
33634302
PubMed citation
Europe PMC
Last Modified
03 March 2021