www.chrombox.org

SOH-925 / i-14:0-2OH / 2-Hydroxy-12-methyl-tridecanoic acid ME

Names: Methyl 2-hydroxy-12-methyl-tridecanoate;  2-Hydroxy-12-methyl-tridecanoic acid methyl ester

Formula: C15H30O3

Molar mass: 258.400 Da

Monoisotopic mass: 258.219 Da

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

InChI Key: AJCBMRDENDRNDP-UHFFFAOYSA-N

InChI: 1S/C15H30O3/c1-13(2)11-9-7-5-4-6-8-10-12-14(16)15(17)18-3/h13-14,16H,4-12H2,1-3H3

Typical retention indexes:
- ECL on Wax: 17.462
- KI on Wax: 2366

Non-derivatized:

Name: 2-Hydroxy-12-methyl-tridecanoic acid

Formula: C14H28O3

Molar mass: 244.373 Da

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

InChI Key: VSMDZNFAJBTFGR-UHFFFAOYSA-N

InChI: 1S/C14H28O3/c1-12(2)10-8-6-4-3-5-7-9-11-13(15)14(16)17/h12-13,15H,3-11H2,1-2H3,(H,16,17)



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.