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English
3-Methylhexanoic acid
chemical compound
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No label defined
No description defined
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Statements
instance of
type of chemical entity
0 references
subclass of
branched chain fatty acids
0 references
mass
130.099379688
dalton
1 reference
based on heuristic
inferred from SMILES
chemical formula
C₇H₁₄O₂
1 reference
based on heuristic
inferred from SMILES
canonical SMILES
CCCC(C)CC(=O)O
1 reference
based on heuristic
inferred from InChI
Identifiers
InChI
InChI=1S/C7H14O2/c1-3-4-6(2)5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
0 references
InChIKey
NZQMQVJXSRMTCJ-UHFFFAOYSA-N
0 references
CAS Registry Number
3780-58-3
1 reference
InChIKey
NZQMQVJXSRMTCJ-UHFFFAOYSA-N
stated in
CAS Common Chemistry
retrieved
10 April 2021
reference URL
https://commonchemistry.cas.org/detail?cas_rn=3780-58-3
PubChem CID
95315
2 references
stated in
PubChem
retrieved
26 December 2021
inferred from
InChIKey
matched by identifier from
InChIKey
InChIKey
NZQMQVJXSRMTCJ-UHFFFAOYSA-N
ChEBI ID
165362
mapping relation type
exact match
2 references
stated in
ChEBI release 2021-03-01
matched by identifier from
International Chemical Identifier
InChI
InChI=1S/C7H14O2/c1-3-4-6(2)5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
SureChEMBL ID
SCHEMBL276026
2 references
based on heuristic
inferred from InChIKey
matched by identifier from
InChIKey
InChIKey
NZQMQVJXSRMTCJ-UHFFFAOYSA-N
UniChem compound ID
23894480
1 reference
stated in
UniChem
DSSTox substance ID
DTXSID00863273
1 reference
matched by identifier from
InChIKey
InChIKey
NZQMQVJXSRMTCJ-UHFFFAOYSA-N
DSSTOX compound identifier
DTXCID50811921
0 references
NSC number
1248
0 references
74522
0 references
FL number
08.096
1 reference
quotation
CAS no.: 3780-58-3
(English)
stated in
EFSA database
retrieved
23 January 2021
FL number
08.096
UNII
E4GWJ09TGV
1 reference
matched by identifier from
InChIKey
InChIKey
NZQMQVJXSRMTCJ-UHFFFAOYSA-N
LIPID MAPS ID
LMFA01020081
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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