No renderable structure data available
CCC(=O)CC(=O)C1=CC=CC=C1Chemical Intermediate
Structures, identifiers and computed properties have been matched to the database record by CAS.
| Intermediates | 1-phenylpentane-1,3-dione |
|---|---|
| IUPAC Name | — |
| CAS Number | 5331-64-6 |
| Database ID | 21408 |
| Molecular Formula | — |
| Molecular Weight | — |
Product Information
1-phenylpentane-1,3-dione (CAS 5331-64-6) product identity, structure identifiers and related reaction data for chemical intermediate research and sourcing review.
Potential Applications
For professional research and industrial use only
Database ID 21408
Safety Notice
For professional research and industrial use only. Review the supplier safety data sheet before handling.
Synthesis data
12 reactions · 12 references
Conditions: temp:0.00; pressure:0.00; stir:
Source ID: ord-7dc9f0d2b1b946aa9a52ebbed4d5ccd1Conditions: temp:0.00; pressure:0.00; stir:
Source ID: ord-8317ed91c6eb499794c6eaf147a99f13Conditions: temp:0.00; pressure:0.00; stir:
Source ID: ord-7dc9f0d2b1b946aa9a52ebbed4d5ccd1Conditions: temp:0.00; pressure:0.00; stir:; See reaction.notes.procedure_details.
Procedure: The title compound was prepared (as described above for the preparation of Example 2) from 1.03 g (2.1 mmol) of Intermediate 45 (as the TFA salt) and 740 mg (4.2 mmol) of Intermediate 16 to yield 500 mg of Example 20 as a white solid: TLC (EtOAc/MeOH, 7/3): Rf=0.35; 1H NMR (DMSO-d6, 400 MHz) δ11.55 (d, 1H, J=9.6), 7.93 (d, 2H, J=7.8), 7.84 (d, 2H, J=7.8), 7.57 (m, 3H), 7.52 (m, 3H), 7.18 (d, 2H, J=8.4), 6.87 (d, 2H, J=8.4), 5.58 (s, 1H), 4.21 (t, 2H, J=6.6), 4.16 (m, 1H), 3.21 (m, 1H), 2.95 (t, 2H, J=6.6), 2.80 (dd, 1H, J=13.5, 9.0), 2.42 (s, 3H), 2.08 (m, 2H), 1.04 (t, 3H, J=7.8); low resolution MS (ES+)m/e 525 (MH+).
Source ID: ord-f8d2b79230d0453d9ef85f4d13ff163eConditions: temp:0.00; pressure:0.00; stir:; See reaction.notes.procedure_details.
Procedure: The title compound was prepared (as described above for the preparation of Example 2) from 1.03 g (2.1 mmol) of Intermediate 45 (as the TFA salt) and 740 mg (4.2 mmol) of Intermediate 16 to yield 500 mg of Example 20 as a white solid: TLC (EtOAc/MeOH, 7/3): Rf=0.35; 1H NMR (DMSO-d6, 400 MHz) δ11.55 (d, 1H, J=9.6), 7.93 (d, 2H, J=7.8), 7.84 (d, 2H, J=7.8), 7.57 (m, 3H), 7.52 (m, 3H), 7.18 (d, 2H, J=8.4), 6.87 (d, 2H, J=8.4), 5.58 (s, 1H), 4.21 (t, 2H, J=6.6), 4.16 (m, 1H), 3.21 (m, 1H), 2.95 (t, 2H, J=6.6), 2.80 (dd, 1H, J=13.5, 9.0), 2.42 (s, 3H), 2.08 (m, 2H), 1.04 (t, 3H, J=7.8); low resolution MS (ES+)m/e 525 (MH+).
Source ID: ord-f8d2b79230d0453d9ef85f4d13ff163eConditions: temp:0.00; pressure:0.00; stir:; See reaction.notes.procedure_details.
Procedure: The title compound was prepared (as described above for the preparation of Example 2) from 75 mg (0.177 mmol) of Intermediate 51 and 34 mg (0.194 mmol) of Intermediate 16 to yield 30 mg of Example 17: TLC (DCM/MeOH (4:1): Rf=0.63; 1H NMR (DMSO-d6, 400 MHz) δ11.49 (d, 1H, J=9.6), 7.77 (m, 4H), 7.37 (m, 3H), 7.10 (d, 2H, J=8.8), 6.97 (d, 2H, J=9.2), 6.79 (d, 2H, J=9.2), 5.54 (s, 1H), 4.66 (septuplet, 1H, J=6.0), 4.12 (t, 2H, J=6.8), 4.04 (m, 1H), 3.35 (m, 1H), 3.11 (m, 1H), 2.84 (t, 2H, J=6.8), 2.72 (dd, 1H, J=13.9, 9.2), 2.28 (s, 3H), 1.99 (m, 2H), 1.26 (d, 6H, J=6.0), 0.91 (m 3H, J=7.6); low resolution MS (ES+)m/e 583.1 (MH+).
Source ID: ord-9037bcd23a854f039ad6a855fbd688a2Conditions: temp:0.00; pressure:0.00; stir:; See reaction.notes.procedure_details.
Procedure: The title compound was prepared (as described above for the preparation of Example 2) from 75 mg (0.195 mmol) of Intermediate 46 and 34 mg (0.2 mmol) of Intermediate 16 to yield 32 mg of Example 8: TLC (DCM/MeOH, 4/1): Rf=0.63; 1H NMR (DMSO-d6, 300 MHz) δ11.57 (d, 1H, J=9.6), 7.97 (m, 2H), 7.86 (d, 1H, J=7.2), 7.42 (m, 5H), 7.18 (d, 2H, 8.4), 6.87 (d, 2H, J=8.4), 5.61 (s, 1H), 4.20 (t, 2H, J=6.6), 4.14 (m, 1H), 3.22 (m, 2H), 2.94 (t, 2H, J=6.6), 2.83 (dd, 1H, J=13.8, 9.3); low resolution MS (ES+)m/e 543 (MH+).
Source ID: ord-71fa98b90f2c4ef48d0f709cec566154Conditions: temp:0.00; pressure:0.00; stir:; See reaction.notes.procedure_details.
Procedure: The title compound was prepared (as described above for the preparation of Example 2) from 75 mg (0.195 mmol) of Intermediate 46 and 34 mg (0.2 mmol) of Intermediate 16 to yield 32 mg of Example 8: TLC (DCM/MeOH, 4/1): Rf=0.63; 1H NMR (DMSO-d6, 300 MHz) δ11.57 (d, 1H, J=9.6), 7.97 (m, 2H), 7.86 (d, 1H, J=7.2), 7.42 (m, 5H), 7.18 (d, 2H, 8.4), 6.87 (d, 2H, J=8.4), 5.61 (s, 1H), 4.20 (t, 2H, J=6.6), 4.14 (m, 1H), 3.22 (m, 2H), 2.94 (t, 2H, J=6.6), 2.83 (dd, 1H, J=13.8, 9.3); low resolution MS (ES+)m/e 543 (MH+).
Source ID: ord-71fa98b90f2c4ef48d0f709cec566154Conditions: temp:0.00; pressure:0.00; stir:; See reaction.notes.procedure_details.
Procedure: The title compound was prepared (as described above for the preparation of Example 2) from 40 mg (0.092 mmol) of Intermediate 50 and 17 mg (0.092 mmol) of Intermediate 16 to yield 21 mg of Example 5: TLC (DCM/MeOH, 4/1): Rf=0.50; 1H NMR (DMSO-d6, 400 MHz) δ11.59 (d, 1H, J=9.8), 8.09 (d, 2H, J=9.0), 7.85 (d, 2H, J=8.8), 7.78 (m, 2H), 7.39 (m, 3H), 7.12 (d, 2H, J=8.0), 6.80 (d, 2H, J=8.0), 5.54 (s, 1H), 4.15 (t, 2H, J=6.6), 4.17 (m, 1H), 3.11 (m, 1H), 2.90 (t, 2H, J=6.6), 2.72 (m, 1H), 2.33 (s, 3H), 1.98 (m, 2H), 0.9 (t, 3H, J=7.5); low resolution MS (ES+)m/e 593.1 (MH+).
Source ID: ord-a725524adcd74bff92794f13e671abb7Conditions: temp:0.00; pressure:0.00; stir:; See reaction.notes.procedure_details.
Procedure: The title compound was prepared (as described above for Intermediate 16) from 0.525 g of 4′-fluoroacetophenone and 0.73 mL of methyl propionate to yield 120 mg of Intermediate 32: TLC analysis: Rf=0.77 (2/1, hexanes/EtOAc); 1H NMR (400 MHz, CDCl3, enol form) δ7.98 (d, 2H, J=8.3), 7.7 (d, 2H, J=8.3), 6.12 (s, 1H), 1.55 (s, 3H); low resolution mass spectrum (ES+) 195 (MH+)
Source ID: ord-e8edd345cf4b4b5fbe4e0385757e2407Conditions: temp:0.00; pressure:0.00; stir:; See reaction.notes.procedure_details.
Procedure: The title compound was prepared (as described above for Intermediate 16) from 0.525 g of 4′-fluoroacetophenone and 0.73 mL of methyl propionate to yield 120 mg of Intermediate 32: TLC analysis: Rf=0.77 (2/1, hexanes/EtOAc); 1H NMR (400 MHz, CDCl3, enol form) δ7.98 (d, 2H, J=8.3), 7.7 (d, 2H, J=8.3), 6.12 (s, 1H), 1.55 (s, 3H); low resolution mass spectrum (ES+) 195 (MH+)
Source ID: ord-e8edd345cf4b4b5fbe4e0385757e2407Conditions: temp:0.00; pressure:0.00; stir:; See reaction.notes.procedure_details.
Procedure: The title compound was prepared (as described above for Intermediate 16) from 2.42 g of 4′-isopropoxyacetophenone and 2.65 mL of EtOAc to yield 2.25 grams of Intermediate 29: TLC analysis: Rf=0.73 (2/1, hexanes/EtOAc); 1H NMR (400 MHz, CDCl3, enol form) δ7.84 (d, 2H, J=8.9), 6.9 (d, 2H, J=9.0), 6.1 (s, 1H), 4.62 (hept, 1H, J=6.0), 2.16 (s, 3H), 1.36 (d, 6H, J=6.0).
Source ID: ord-527aea3ddca6444ab88a6ae7bc6d2d6ePubChem References
These sources are listed in the compound's public database record.
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