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2-Methyloctanoic acid
chemical compound
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Statements
instance of
type of chemical entity
0 references
subclass of
fatty acid
0 references
mass
158.130679816
dalton
1 reference
based on heuristic
inferred from SMILES
chemical formula
C₉H₁₈O₂
0 references
canonical SMILES
O=C(O)C(C)CCCCCC
0 references
found in taxon
Bothriochloa bladhii
1 reference
stated in
New Constituents ofBothriochloa bladhi
Nicotiana tabacum
1 reference
stated in
Comparison of different extraction methods: steam distillation, simultaneous distillation and extraction and headspace co-distillation, used for the analysis of the volatile components in aged flue-cured tobacco leaves
Identifiers
InChI
InChI=1S/C9H18O2/c1-3-4-5-6-7-8(2)9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
0 references
InChIKey
YSEQNZOXHCKLOG-UHFFFAOYSA-N
0 references
CAS Registry Number
3004-93-1
1 reference
InChIKey
YSEQNZOXHCKLOG-UHFFFAOYSA-N
stated in
CAS Common Chemistry
retrieved
10 April 2021
reference URL
https://commonchemistry.cas.org/detail?cas_rn=3004-93-1
PubChem CID
94251
1 reference
stated in
PubChem
retrieved
26 December 2021
inferred from
InChIKey
ChEBI ID
179886
mapping relation type
exact match
2 references
stated in
ChEBI release 2022-06-13
matched by identifier from
International Chemical Identifier
InChI
InChI=1S/C9H18O2/c1-3-4-5-6-7-8(2)9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
SureChEMBL ID
SCHEMBL301103
2 references
based on heuristic
inferred from InChIKey
matched by identifier from
InChIKey
InChIKey
YSEQNZOXHCKLOG-UHFFFAOYSA-N
UniChem compound ID
22847287
1 reference
stated in
UniChem
DSSTox substance ID
DTXSID80863074
0 references
DSSTOX compound identifier
DTXCID60811750
0 references
NSC number
33927
0 references
EC number
221-104-4
0 references
ECHA Substance Infocard ID
100.019.187
1 reference
stated in
ECHA Substance Infocard database
ECHA Substance Infocard ID
100.019.187
retrieved
29 December 2019
title
2-methyloctanoic acid
(English)
quotation
CAS no.: 3004-93-1
(English)
KNApSAcK ID
C00061341
2 references
based on heuristic
inferred from InChIKey
matched by identifier from
InChIKey
InChIKey
YSEQNZOXHCKLOG-UHFFFAOYSA-N
UNII
J9RJN5ZZ0S
1 reference
matched by identifier from
InChIKey
InChIKey
YSEQNZOXHCKLOG-UHFFFAOYSA-N
LIPID MAPS ID
LMFA01020088
1 reference
stated in
LIPID MAPS
reference URL
http://www.lipidmaps.org/rest/compound/lm_id/LM/all/download
retrieved
30 June 2018
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