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(Q63409104)
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English
Methyl 9-oxononanoate
chemical compound
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Statements
instance of
type of chemical entity
0 references
subclass of
biogenic acyclic ester
0 references
mass
186.125594436
dalton
1 reference
based on heuristic
inferred from SMILES
chemical formula
C₁₀H₁₈O₃
0 references
canonical SMILES
COC(=O)CCCCCCCC=O
0 references
found in taxon
Cichorium endivia
1 reference
stated in
Neutral volatiles from blended endive (Cichorium endivia, L.)
Identifiers
InChI
InChI=1S/C10H18O3/c1-13-10(12)8-6-4-2-3-5-7-9-11/h9H,2-8H2,1H3
0 references
InChIKey
JMLYDLZRFNYHHO-UHFFFAOYSA-N
0 references
CAS Registry Number
1931-63-1
0 references
ChemSpider ID
67304
0 references
PubChem CID
74732
1 reference
matched by identifier from
InChIKey
InChIKey
JMLYDLZRFNYHHO-UHFFFAOYSA-N
ChEBI ID
177721
mapping relation type
exact match
2 references
stated in
ChEBI release 2022-06-13
matched by identifier from
International Chemical Identifier
InChI
InChI=1S/C10H18O3/c1-13-10(12)8-6-4-2-3-5-7-9-11/h9H,2-8H2,1H3
SureChEMBL ID
SCHEMBL436881
2 references
based on heuristic
inferred from InChIKey
matched by identifier from
InChIKey
InChIKey
JMLYDLZRFNYHHO-UHFFFAOYSA-N
UniChem compound ID
4898868
1 reference
stated in
UniChem
MassBank accession ID
MSBNK-Fac_Eng_Univ_Tokyo-JP009817
0 references
DSSTox substance ID
DTXSID00172913
2 references
stated in
Mapping file of InChIStrings, InChIKeys and DTXSIDs for the EPA CompTox Dashboard
matched by identifier from
InChIKey
InChIKey
JMLYDLZRFNYHHO-UHFFFAOYSA-N
DSSTOX compound identifier
DTXCID1095404
0 references
NSC number
53771
0 references
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