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(Q81981655)
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English
3-Hydroxy-2,4,4-trimethylpentyl 2-methylpropanoate
chemical compound
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Statements
instance of
type of chemical entity
0 references
subclass of
chemical compound
0 references
mass
216.172544628
dalton
1 reference
based on heuristic
inferred from SMILES
chemical formula
C₁₂H₂₄O₃
0 references
canonical SMILES
O=C(OCC(C)C(O)C(C)(C)C)C(C)C
0 references
found in taxon
Ceratophyllum demersum
1 reference
stated in
Chemical composition of essential oils of two submerged macrophytes,Ceratophyllum demersum L. andVallisneria spiralis L.
Identifiers
InChI
InChI=1S/C12H24O3/c1-8(2)11(14)15-7-9(3)10(13)12(4,5)6/h8-10,13H,7H2,1-6H3
0 references
InChIKey
WXFRFCWHHBELIH-UHFFFAOYSA-N
0 references
CAS Registry Number
74367-34-3
0 references
PubChem CID
551387
2 references
stated in
PubChem
retrieved
26 December 2021
inferred from
InChIKey
matched by identifier from
InChIKey
InChIKey
WXFRFCWHHBELIH-UHFFFAOYSA-N
ChEBI ID
145718
mapping relation type
exact match
2 references
stated in
ChEBI release 2021-03-01
matched by identifier from
International Chemical Identifier
InChI
InChI=1S/C12H24O3/c1-8(2)11(14)15-7-9(3)10(13)12(4,5)6/h8-10,13H,7H2,1-6H3
UniChem compound ID
26920019
1 reference
stated in
UniChem
DSSTox substance ID
DTXSID70881202
1 reference
matched by identifier from
InChIKey
InChIKey
WXFRFCWHHBELIH-UHFFFAOYSA-N
DSSTOX compound identifier
DTXCID401022483
0 references
KNApSAcK ID
C00062859
2 references
based on heuristic
inferred from InChIKey
matched by identifier from
InChIKey
InChIKey
WXFRFCWHHBELIH-UHFFFAOYSA-N
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