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Record Information |
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| Version |
1.0 |
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| Update Date |
1/22/2018 11:54:54 AM |
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Metabolite ID | PAMDB120100 |
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Identification |
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| Name: |
salicyl alcohol |
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| Description: | A hydroxybenzyl alcohol that is phenol substituted by a hydroxymethyl group at C-2. |
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Structure |
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| Synonyms: | - 2-(Hydroxymethyl)phenol
- 2-Hydroxybenzyl alcohol
- Salicyl alcohol
- salicyl alcohol
- Saligenin
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Chemical Formula: |
C7H8O2 |
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| Average Molecular Weight: |
124.139 |
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| Monoisotopic Molecular
Weight: |
124.05243 |
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| InChI Key: |
CQRYARSYNCAZFO-UHFFFAOYSA-N |
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| InChI: | InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2 |
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| CAS
number: |
90-01-7 |
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| IUPAC Name: | 2-(hydroxymethyl)phenol |
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Traditional IUPAC Name: |
saligenin |
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| SMILES: | C(C1(C=CC=CC=1O))O |
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Chemical Taxonomy |
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Taxonomy Description | This compound belongs to the class of chemical entities known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure. |
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Kingdom |
Chemical entities |
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| Super Class | Organic compounds |
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Class |
Benzenoids |
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| Sub Class | Benzene and substituted derivatives |
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Direct Parent |
Benzyl alcohols |
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| Alternative Parents |
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| Substituents |
- Benzyl alcohol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Organic oxygen compound
- Hydrocarbon derivative
- Aromatic alcohol
- Primary alcohol
- Organooxygen compound
- Alcohol
- 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: |
Not Available |
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| Experimental Properties: |
| Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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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: |
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Spectra |
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| Spectra: |
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References |
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| References: |
- 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
- Kumar S, Singh SK, Calabrese C, Maris A, Melandri S, Das A (2014)Structure of saligenin: microwave, UV and IR spectroscopy studies in a supersonic jet combined with quantum chemistry calculations. Physical chemistry chemical physics : PCCP 16, Pubmed: 25010147
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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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