Piperonal
precursor
Showing entry for Piperonal
Identification
- PhytoHub ID
- PHUB001687
- Name
- Piperonal
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 150.133
- Monoisotopic Mass
- 150.031694053
- Chemical Formula
- C8H6O3
- IUPAC Name
- 2H-1,3-benzodioxole-5-carbaldehyde
- InChI Key
- SATCULPHIDQDRE-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2
- SMILES
[H]C(=O)C1=CC2=C(OCO2)C=C1
- Structure
Structure for Piperonal
Calculated Properties
- Solubility (ALOGPS)
- 8.28e+00 g/l
- LogS (ALOGPS)
- -1.26
- LogP (ALOGPS)
- 0.79
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 1
- Polar Surface Area
- 35.53
- Refractivity
- 38.408899999999996
- Polarizability
- 14.246659949857305
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.748857576577568
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Miscellaneous phytochemicals
- Class
- Miscellaneous phytochemicals
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Benzodioxoles
- Super-class
- Organoheterocyclic compounds
- Sub-class
- Not Available
- Direct Parent Name
- Benzodioxoles
- Alternative Parent Names
- ["Acetals", "Aryl-aldehydes", "Benzenoids", "Hydrocarbon derivatives", "Organic oxides", "Oxacyclic compounds"]
- External Descriptor Annotations
- ["arenecarbaldehyde", "benzodioxoles"]
- Substituent Names
- ["Acetal", "Aldehyde", "Aromatic heteropolycyclic compound", "Aryl-aldehyde", "Benzenoid", "Benzodioxole", "Hydrocarbon derivative", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Oxacycle"]
Spectra from Online Resources
No spectra information available
Spectra from Phytohub
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Food Sources
No food source information available
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available