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> Main
CHEBI:141561 - 2,4-dimethylhexane
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ChEBI Ontology
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ChEBI Name
2,4-dimethylhexane
ChEBI ID
CHEBI:141561
Definition
An alkane that is hexane carrying a methyl group at positions 2 and 4.
Stars
This entity has been manually annotated by the ChEBI Team.
Submitter
Mark Williams
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Formula
C8H18
Net Charge
0
Average Mass
114.229
Monoisotopic Mass
114.14085
InChI
InChI=1S/C8H18/c1-5-8(4)6-7(2)3/h7-8H,5-6H2,1-4H3
InChIKey
HDGQICNBXPAKLR-UHFFFAOYSA-N
SMILES
C(CC(C)C)(CC)C
Metabolite of Species
Details
Homo sapiens
(NCBI:txid9606)
Detected in human breath samples. See:
PubMed
Roles Classification
Biological Role
(s):
human metabolite
Any mammalian metabolite produced during a metabolic reaction in humans (
Homo sapiens
).
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
2,4-dimethylhexane (
CHEBI:141561
)
has parent hydride
hexane (
CHEBI:29021
)
2,4-dimethylhexane (
CHEBI:141561
)
has role
human metabolite (
CHEBI:77746
)
2,4-dimethylhexane (
CHEBI:141561
)
is a
alkane (
CHEBI:18310
)
2,4-dimethylhexane (
CHEBI:141561
)
is a
volatile organic compound (
CHEBI:134179
)
IUPAC Name
2,4-dimethylhexane
Synonyms
Sources
2,4-dimethyl-hexane
ChEBI
2-methyl-4-ethyl-pentane
ChEBI
Manual Xref
Database
11027
ChemSpider
View more database links
Registry Numbers
Types
Sources
1718748
Reaxys Registry Number
Reaxys
589-43-5
CAS Registry Number
ChemIDplus
589-43-5
CAS Registry Number
NIST Chemistry WebBook
Citations
Types
Sources
23283770
PubMed citation
Europe PMC
24703972
PubMed citation
Europe PMC
Last Modified
18 June 2019