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Record Information |
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| Version |
1.0 |
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| Update Date |
1/22/2018 12:54:54 PM |
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Metabolite ID | PAMDB110169 |
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Identification |
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| Name: |
4-hydroxybenzaldehyde |
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| Description: | A hydroxybenzaldehyde that is benzaldehyde substituted with a hydroxy group at position C-4. |
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Structure |
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| Synonyms: | |
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Chemical Formula: |
C7H6O2
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| Average Molecular Weight: |
122.12 |
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| Monoisotopic Molecular
Weight: |
122.0367794368 |
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| InChI Key: |
RGHHSNMVTDWUBI-UHFFFAOYSA-N |
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| InChI: |
InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H |
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| CAS
number: |
123-08-0 |
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| IUPAC Name: | 4-hydroxybenzaldehyde |
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Traditional IUPAC Name: |
P-hydroxybenzaldehyde |
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| SMILES: | [CH](C1(C=CC(O)=CC=1))=O |
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Chemical Taxonomy |
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Taxonomy Description | This compound belongs to the class of chemical entities known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group. |
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Kingdom |
Chemical entities |
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| Super Class | Organic compounds |
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Class |
Organic oxygen compounds |
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| Sub Class | Organooxygen compounds |
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Direct Parent |
Hydroxybenzaldehydes |
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| Alternative Parents |
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| Substituents |
- Hydroxybenzaldehyde
- Benzoyl
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Organic oxide
- Hydrocarbon derivative
- Aromatic homomonocyclic compound
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| Molecular Framework |
Aromatic homomonocyclic compounds |
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| External Descriptors |
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Physical Properties |
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| State: |
Solid |
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| Charge: | 0 |
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Melting point: |
117 °C |
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| Experimental Properties: |
| Property | Value | Reference |
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| Melting Point | 117 °C | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | 8.45 mg/mL at 25 °C | Not Available | | LogP | 1.35 | HANSCH,C ET AL. (1995) |
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| Predicted Properties |
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Biological Properties |
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| Cellular Locations: |
Not Available |
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| Reactions: | |
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Pathways: |
Not Available |
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Spectra |
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| Spectra: |
| Spectrum Type | Description | Splash Key | |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0900000000-298ab6a83ac989405983 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-1900000000-12ad1640340af91bc8e8 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0036-9000000000-ddc48e682b255bd53c5e | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0900000000-785058db9c1fbc1b5950 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0900000000-c22365c838c065b99ed8 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0100-9300000000-491fc6287b2479ddc1a6 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0900000000-298ab6a83ac989405983 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-1900000000-12ad1640340af91bc8e8 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0036-9000000000-ddc48e682b255bd53c5e | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0900000000-785058db9c1fbc1b5950 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0900000000-c22365c838c065b99ed8 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0100-9300000000-491fc6287b2479ddc1a6 | View in MoNA |
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| MS | Mass Spectrum (Electron Ionization) | splash10-00di-9500000000-2c1739a8a2bc288e4a5c | View in MoNA |
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| 1D NMR | 1H NMR Spectrum | Not Available |
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| 1D NMR | 13C NMR Spectrum | Not Available |
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References |
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| References: |
- Wu MC, Peng CF, Chen IS, Tsai IL (2011)Antitubercular chromones and flavonoids from Pisonia aculeata. Journal of natural products 74, Pubmed: 21542597
- Roux A, Xu Y, Heilier JF, Olivier MF, Ezan E, Tabet JC, Junot C (2012)Annotation of the human adult urinary metabolome and metabolite identification using ultra high performance liquid chromatography coupled to a linear quadrupole ion trap-Orbitrap mass spectrometer. Analytical chemistry 84, Pubmed: 22770225
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| Synthesis Reference: |
Not Available |
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| Material Safety Data Sheet (MSDS) |
Download (PDF) |
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Links |
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| External Links: |
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