Bio-Rad Laboratories, Inc. SpectraBase; SpectraBase Compound ID=3KpqxKPYbC8 SpectraBase Spectrum ID=79ctl9NIODA
http://spectrabase.com/spectrum/79ctl9NIODA (accessed Mar 30, 2020).

Benzoic acid
SpectraBase Compound ID 3KpqxKPYbC8
InChI InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
InChIKey WPYMKLBDIGXBTP-UHFFFAOYSA-N
Mol Weight 122.12 g/mol
Molecular Formula C7H6O2
Exact Mass 122.03678 g/mol

13C Nuclear Magnetic Resonance (NMR) Spectrum

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13C Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID 79ctl9NIODA
SpectraBase Batch ID I9KsB6k2z58
Name Benzoic acid
Acquisition Mode SIMULTANEOUS
CAS Registry Number 8013-63-6 65-85-0
ChEBI ID 30746
Comments 100 mM Benzoate - Sigma B-3250; 100 % D2O 50 mM sodium phosphate 500 uM sodium azide 500 uM DSS - pH 7.4, temperature 298 K
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Data Source Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Mark E. Anderson, John L. Markley.
Formula C7 H6 O2
IUPAC Name Benzoic acid
InChI InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
InChIKey WPYMKLBDIGXBTP-UHFFFAOYSA-N
KEGG Compound ID C00180
KEGG Pathways PATH: map00360 Phenylalanine metabolism PATH: map00362 Benzoate degradation via hydroxylation PATH: map00621 Biphenyl degradation PATH: map00622 Toluene and xylene degradation PATH: map00632 Benzoate degradation via CoA ligation PATH: map00960 Alkaloid biosynthesis II
PubChem Compound ID 243
SMILES C1=CC=C(C=C1)C(=O)O
Source File Reference bmse000300