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SAB-441 / i-13:0 / 11-Methyldodecanoic acid ME

Names: Methyl 11-methyldodecanoate;  11-Methyldodecanoic acid methyl ester;  Isotridecanoic acid methyl ester

Formula: C14H28O2

Molar mass: 228.374 Da

Monoisotopic mass: 228.209 Da

SMILES: CC(C)CCCCCCCCCC(=O)OC

InChI Key: GSRXTORWPQDOOY-UHFFFAOYSA-N

InChI: 1S/C14H28O2/c1-13(2)11-9-7-5-4-6-8-10-12-14(15)16-3/h13H,4-12H2,1-3H3

Typical retention indexes:
- ECL on BPX70: 12.493
- ECL on BP20: 12.492
- ECL on SLB-IL82: 12.548
- ECL on SLB-IL100: 12.545

Non-derivatized:

Names: 11-Methyldodecanoic acid;  Isotridecanoic acid

Formula: C13H26O2

Molar mass: 214.347 Da

SMILES: CC(C)CCCCCCCCCC(O)=O

InChI Key: SIOLDWZBFABPJU-UHFFFAOYSA-N

InChI: 1S/C13H26O2/c1-12(2)10-8-6-4-3-5-7-9-11-13(14)15/h12H,3-11H2,1-2H3,(H,14,15)

Lipid Maps code: LMFA01020006



Data are acquired on Agilent 5972, 5973 and 5975 instruments at Nofima, Institute of Marine Research and University of Bergen.
Molecular structures are created in Open Babel.