|
Record Information |
|---|
| Version |
1.0 |
|---|
| Update Date |
1/22/2018 12:54:54 PM |
|---|
|
Metabolite ID | PAMDB120100 |
|---|
|
Identification |
|---|
| Name: |
salicyl alcohol |
|---|
| Description: | A hydroxybenzyl alcohol that is phenol substituted by a hydroxymethyl group at C-2. |
|---|
|
Structure |
|
|---|
| Synonyms: | - 2-(Hydroxymethyl)phenol
- 2-Hydroxybenzyl alcohol
- Salicyl alcohol
- salicyl alcohol
- Saligenin
|
|---|
|
Chemical Formula: |
C7H8O2 |
|---|
| Average Molecular Weight: |
124.139 |
|---|
| Monoisotopic Molecular
Weight: |
124.05243 |
|---|
| InChI Key: |
CQRYARSYNCAZFO-UHFFFAOYSA-N |
|---|
| InChI: | InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2 |
|---|
| CAS
number: |
90-01-7 |
|---|
| IUPAC Name: | 2-(hydroxymethyl)phenol |
|---|
|
Traditional IUPAC Name: |
saligenin |
|---|
| SMILES: | C(C1(C=CC=CC=1O))O |
|---|
|
Chemical Taxonomy |
|---|
|
Taxonomy Description | This compound belongs to the class of chemical entities known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure. |
|---|
|
Kingdom |
Chemical entities |
|---|
| Super Class | Organic compounds |
|---|
|
Class |
Benzenoids |
|---|
| Sub Class | Benzene and substituted derivatives |
|---|
|
Direct Parent |
Benzyl alcohols |
|---|
| Alternative Parents |
|
|---|
| 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
|
|---|
| Molecular Framework |
Aromatic homomonocyclic compounds |
|---|
| External Descriptors |
|
|---|
|
Physical Properties |
|---|
| State: |
Solid |
|---|
| Charge: | 0 |
|---|
|
Melting point: |
Not Available |
|---|
| Experimental Properties: |
| Property | Value | Reference |
|---|
| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
|
|---|
| Predicted Properties |
|
|---|
|
Biological Properties |
|---|
| Cellular Locations: |
Not Available |
|---|
| Reactions: | |
|---|
|
Pathways: |
|
|---|
|
Spectra |
|---|
| Spectra: |
|
|---|
|
References |
|---|
| 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
|
|---|
| Synthesis Reference: |
Not Available |
|---|
| Material Safety Data Sheet (MSDS) |
Download (PDF) |
|---|
|
Links |
|---|
| External Links: |
|
|---|
