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SOH-916 / i-18:0-2OH / 2-Hydroxy-16-methyl-heptadecanoic acid ME

Names: Methyl 2-hydroxy-16-methylheptadecanoate;  2-Hydroxy-16-methylheptadecanoic acid methyl ester

Formula: C19H38O3

Molar mass: 314.507 Da

Monoisotopic mass: 314.282 Da

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

InChI Key: LQQSDKLQWLZECG-UHFFFAOYSA-N

InChI: 1S/C19H38O3/c1-17(2)15-13-11-9-7-5-4-6-8-10-12-14-16-18(20)19(21)22-3/h17-18,20H,4-16H2,1-3H3

Typical retention indexes:
- ECL on BPX70: 21.741
- ECL on Wax: 21.546
- ECL on 5% phenyl: 18.837
- KI on Wax: 2786
- KI on 5% phenyl: 2212

Non-derivatized:

Name: 2-hydroxy-16-methylheptadecanoic acid

Formula: C18H36O3

Molar mass: 300.481 Da

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

InChI Key: XMMODWGMKHUZQW-UHFFFAOYSA-N

InChI: 1S/C18H36O3/c1-16(2)14-12-10-8-6-4-3-5-7-9-11-13-15-17(19)18(20)21/h16-17,19H,3-15H2,1-2H3,(H,20,21)



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.