Characterisation data sheet template

Ethyl 4-aminobenzoate with numbered atoms, a ¹H NMR assignment table (δ, multiplicity, J, nH, assignment), a ¹³C table, and IR, HRMS, mp and Rf fields; spectra are labelled example data.

What the template shows

• One sheet per compound: numbered structure, assignment tables, and the data for the SI
• Structure (numbered)
• Ethyl 4-aminobenzoate (2) · C₉H₁₁NO₂ · MW 165.19
• white solid
• 0.45 (hexane/EtOAc 2:1)
• ¹H NMR (400 MHz, CDCl₃)
• ¹³C{¹H} NMR (101 MHz, CDCl₃)
• IR and HRMS
• HRMS (ESI):
• [M+H]⁺ calcd for C₉H₁₂NO₂⁺ 166.0863, found 166.0861
• Example data for layout only, not measured results: replace with your own.
• Number the structure first and use the same numbers in every table, in the SI and on the spectra.
• Integrations must add up to the H count of the formula (here 11 H for C₉H₁₁NO₂).
• Equivalent nuclei share a signal: the para-substituted ring gives two 2H doublets and four ¹³C signals for six carbons.
• A coupled pair shares one J (OCH₂ q and CH₃ t, both 7.1 Hz); exchangeable NH₂ is a broad singlet.
• HRMS found should be within 5 ppm of the calculated m/z for the ion you name.
• Shifts, J values, IR and HRMS found are example data · formula and calculated m/z from the structure

Drawn with 12 atoms, 16 shapes – every one editable in MolDraw.

Sources

• Coghill & Garson, The ACS Style Guide, 3rd ed., ACS/OUP 2006 Textbook
• Kanare, Writing the Laboratory Notebook, ACS 1985 Textbook