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SAB-828 / Bra-17:0 (9Me) / 9-Methylhexadecanoic acid ME

Names: Methyl 9-methylhexadecanoate;  9-Methylhexadecanoic acid methyl ester;  Methyl 9-methylpalmitate;  9-Methylpalmitic acid methyl ester

Formula: C18H36O2

Molar mass: 284.481 Da

Monoisotopic mass: 284.272 Da

SMILES: CCCCCCCC(C)CCCCCCCC(=O)OC

InChI Key: LDSRLRWRBYQTCK-UHFFFAOYSA-N

InChI: 1S/C18H36O2/c1-4-5-6-8-11-14-17(2)15-12-9-7-10-13-16-18(19)20-3/h17H,4-16H2,1-3H3

Typical retention indexes:
- ECL on BPX70: 16.272
- ECL on Wax: 16.308
- ECL on 5% phenyl: 16.426
- KI on Wax: 2248
- KI on 5% phenyl: 1969

Non-derivatized:

Names: 9-Methylhexadecanoic acid;  9-Methylpalmitic acid

Formula: C17H34O2

Molar mass: 270.454 Da

SMILES: CCCCCCCC(C)CCCCCCCC(O)=O

InChI Key: VVJMIVOFWQEQCH-UHFFFAOYSA-N

InChI: 1S/C17H34O2/c1-3-4-5-7-10-13-16(2)14-11-8-6-9-12-15-17(18)19/h16H,3-15H2,1-2H3,(H,18,19)

Lipid Maps code: LMFA01020202



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.