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ChEBI
> Main
CHEBI:89676 - isopropyl dodecanoate
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ChEBI Name
isopropyl dodecanoate
ChEBI ID
CHEBI:89676
Definition
A fatty acid ester obtained by the formal condensation of carboxy group of dodecanoic acid with propan-2-ol. A metabolite found in human saliva.
Stars
This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs
CHEBI:88621
Supplier Information
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Molfile
Formula
C15H30O2
Net Charge
0
Average Mass
242.403
Monoisotopic Mass
242.22458
InChI
InChI=1S/C15H30O2/c1-4-5-6-7-8-9-10-11-12-13-15(16)17-14(2)3/h14H,4-13H2,1-3H3
InChIKey
UJPPXNXOEVDSRW-UHFFFAOYSA-N
SMILES
CCCCCCCCCCCC(=O)OC(C)C
Metabolite of Species
Details
Homo sapiens
(NCBI:txid9606)
Found in saliva
(UBERON:0001836)
. Tentative identification. See:
PubMed
Homo sapiens
(NCBI:txid9606)
Found in saliva
(UBERON:0001836)
. 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
isopropyl dodecanoate (
CHEBI:89676
)
has functional parent
dodecanoic acid (
CHEBI:30805
)
isopropyl dodecanoate (
CHEBI:89676
)
has role
human metabolite (
CHEBI:77746
)
isopropyl dodecanoate (
CHEBI:89676
)
is a
fatty acid ester (
CHEBI:35748
)
isopropyl dodecanoate (
CHEBI:89676
)
is a
isopropyl ester (
CHEBI:35725
)
IUPAC Name
propan-2-yl dodecanoate
Synonyms
Sources
1-methylethyl dodecanoate
ChemIDplus
dodecanoic acid methyl ethyl ester
NIST Chemistry WebBook
isopropyl dodecanoate
NIST Chemistry WebBook
isopropyl laurate
ChemIDplus
Manual Xrefs
Databases
56S
PDBeChem
HMDB0059820
HMDB
LMFA07010674
LIPID MAPS
US6955818
Patent
View more database links
Registry Numbers
Types
Sources
10233-13-3
CAS Registry Number
ChemIDplus
10233-13-3
CAS Registry Number
NIST Chemistry WebBook
Citations
Types
Sources
19768121
PubMed citation
Europe PMC
20730965
PubMed citation
Europe PMC
20809147
PubMed citation
Europe PMC
21841907
PubMed citation
Europe PMC
22174797
PubMed citation
Europe PMC
23941649
PubMed citation
Europe PMC
24085780
PubMed citation
Europe PMC
24421258
PubMed citation
Europe PMC
26396194
PubMed citation
Europe PMC
Last Modified
28 May 2021