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OTH-689 / C9H10O2 / Phenylacetic acid ME |
Names: Methyl 2-phenylacetate; 2-Phenylacetic acid methyl ester
Formula: C9H10O2
Molar mass: 150.177 Da
Monoisotopic mass: 150.068 Da
SMILES: c1ccc(cc1)CC(=O)OC
InChI Key: CRZQGDNQQAALAY-UHFFFAOYSA-N
InChI: 1S/C9H10O2/c1-11-9(10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
Typical retention indexes:
- ECL on BPX70: 12.713
- ECL on Wax: 11.748
- KI on Wax: 1783
Name: 2-Phenylacetic acid
Formula: C8H8O2
Molar mass: 136.150 Da
SMILES: OC(=O)Cc1ccccc1
InChI Key: WLJVXDMOQOGPHL-UHFFFAOYSA-N
InChI: 1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
ChEBI code: CHEBI:30745
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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. |