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SDA-431 / Adipic acid dME / Hexanedioic acid dME

Names: Dimethyl hexanedioate;  Hexanedioic acid dimethyl ester;  Dimethyl adipate;  Adipic acid dimethyl ester

Formula: C8H14O4

Molar mass: 174.196 Da

Monoisotopic mass: 174.089 Da

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

InChI Key: UDSFAEKRVUSQDD-UHFFFAOYSA-N

InChI: 1S/C8H14O4/c1-11-7(9)5-3-4-6-8(10)12-2/h3-6H2,1-2H3

Typical retention indexes:
- ECL on BPX70: 13.639

Non-derivatized:

Names: Hexanedioic acid;  Adipic acid

Formula: C6H10O4

Molar mass: 146.143 Da

SMILES: OC(=O)CCCCC(O)=O

InChI Key: WNLRTRBMVRJNCN-UHFFFAOYSA-N

InChI: 1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)

ChEBI code: CHEBI:30832

Lipid Maps code: LMFA01170048



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.