|
|
OTH-816 / Methyl 4-ketohex-5-enoate / 5-Hexenoic acid, 4-oxo- ME |
Names: methyl 4-oxohex-5-enoate; 4-oxohex-5-enoic acid methyl ester
Formula: C7H10O3
Molar mass: 142.154 Da
Monoisotopic mass: 142.063 Da
SMILES: COC(=O)CCC(=O)C=C
InChI Key: UKFUUADXTLBDMN-UHFFFAOYSA-N
InChI: 1S/C7H10O3/c1-3-6(8)4-5-7(9)10-2/h3H,1,4-5H2,2H3
Typical retention indexes:
- ECL on BPX70: 12.730
Name: 4-oxohex-5-enoic acid
Formula: C6H8O3
Molar mass: 128.127 Da
SMILES: OC(=O)CCC(=O)C=C
InChI Key: LMEHQSIFTHFMQS-UHFFFAOYSA-N
InChI: 1S/C6H8O3/c1-2-5(7)3-4-6(8)9/h2H,1,3-4H2,(H,8,9)
|
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. |