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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 | PAMDB120430 |
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Identification |
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| Name: |
vanillin |
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| Description: | A member of the class of benzaldehydes carrying methoxy and hydroxy substituents at positions 3 and 4 respectively. |
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Structure |
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| Synonyms: | - 3-methoxy-4-hydroxybenzaldehyde
- 4-formyl-2-methoxyphenol
- 4-hydroxy 3-methoxybenzaldehyde
- 4-Hydroxy-3-methoxy-benzaldehyde
- 4-hydroxy-3-methoxybenzaldehyde
- 4-Hydroxy-3-methoxybenzaldehyde
- 4-hydroxy-m-anisaldehyde
- methylprotocatechuic aldehyde
- p-hydroxy-m-methoxybenzaldehyde
- p-vanillin
- vaniline
- vanillaldehyde
- Vanillaldehyde
- vanillic aldehyde
- Vanillin
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Chemical Formula: |
C8H8O3 |
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| Average Molecular Weight: |
152.149 |
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| Monoisotopic Molecular
Weight: |
152.04735 |
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| InChI Key: |
MWOOGOJBHIARFG-UHFFFAOYSA-N |
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| InChI: | InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3 |
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| CAS
number: |
121-33-5 |
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| IUPAC Name: | 4-hydroxy-3-methoxybenzaldehyde |
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Traditional IUPAC Name: |
vanillin |
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| SMILES: | COC1(C(=CC=C(C=O)C=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 methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. |
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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 | Phenols |
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Direct Parent |
Methoxyphenols |
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| Alternative Parents |
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| Substituents |
- Methoxyphenol
- Hydroxybenzaldehyde
- Anisole
- Benzaldehyde
- Benzoyl
- Phenoxy compound
- Phenol ether
- Methoxybenzene
- Alkyl aryl ether
- Aryl-aldehyde
- 1-hydroxy-2-unsubstituted benzenoid
- Monocyclic benzene moiety
- Ether
- Organooxygen compound
- Aldehyde
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- 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: |
81.5 °C |
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| Experimental Properties: |
| Property | Value | Reference |
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| Melting Point | 81.5 °C | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | 11 mg/mL at 25 °C | Not Available | | LogP | 1.21 | 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: |
- vanillin and vanillate degradation IIPWY-7098
- vanillin and vanillate degradation IPWY-7097
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Spectra |
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| Spectra: |
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References |
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| References: |
Not Available |
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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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