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Benzoic acid, 2-hydroxy-4-methoxy-6-(3-oxopentyl)-
SpectraBase Compound ID pLAWVfcUWD
InChI InChI=1S/C13H16O5/c1-3-9(14)5-4-8-6-10(18-2)7-11(15)12(8)13(16)17/h6-7,15H,3-5H2,1-2H3,(H,16,17)
InChIKey LLAOGUMKPKNPHB-UHFFFAOYSA-N
Mol Weight 252.27 g/mol
Molecular Formula C13H16O5
Exact Mass 252.099774 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 6MtIrBGAlf4
Name Benzoic acid, 2-hydroxy-4-methoxy-6-(3-oxopentyl)-
CAS Registry Number 35583-00-7
Comments Less than 3 mono-isotopic peaks
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Formula C13H16O5
InChI InChI=1S/C13H16O5/c1-3-9(14)5-4-8-6-10(18-2)7-11(15)12(8)13(16)17/h6-7,15H,3-5H2,1-2H3,(H,16,17)
InChIKey LLAOGUMKPKNPHB-UHFFFAOYSA-N
Molecular Weight 252.266 g/mol
SMILES Oc1c(C(=O)O)c(cc(c1)OC)CCC(=O)CC
SPLASH splash10-004i-0940000000-8d0a7a6607654f5e1211
Source of Spectrum B-39-796-17
Synonyms 2-Hydroxy-4-methoxy-6-(3-oxopentyl)benzoic acid
Wiley ID 1255350