Identification

PhytoHub ID
PHUB000567
Name
Anisaldehyde (p-)
Systematic Name
Not Available
Synonyms
  • 4-Methoxybenzoic aldehyde
  • Anisic aldehyde
CAS Number
Not Available
Average Mass
136.15
Monoisotopic Mass
136.052429498
Chemical Formula
C8H8O2
IUPAC Name
4-methoxybenzaldehyde
InChI Key
ZRSNZINYAWTAHE-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3
SMILES
COC1=CC=C(C=O)C=C1
Structure

Calculated Properties

Solubility (ALOGPS)
1.71e+00 g/l
LogS (ALOGPS)
-1.90
LogP (ALOGPS)
1.64
Hydrogen Acceptors
2
Hydrogen Donors
0
Rotatable Bond Count
2
Polar Surface Area
26.3
Refractivity
39.105199999999996
Polarizability
14.004704886707895
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.835276846406351
pKa (strongest acidic)
Not Available
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Phenolic acids
Sub-class
Miscellaneous phenolic acids

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Benzene and substituted derivatives
Super-class
Benzenoids
Sub-class
Benzoyl derivatives
Direct Parent Name
Benzoyl derivatives
Alternative Parent Names
["Alkyl aryl ethers", "Anisoles", "Benzaldehydes", "Hydrocarbon derivatives", "Methoxybenzenes", "Organic oxides", "Phenoxy compounds"]
External Descriptor Annotations
["aldehyde"]
Substituent Names
["Aldehyde", "Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Aryl-aldehyde", "Benzaldehyde", "Benzoyl", "Ether", "Hydrocarbon derivative", "Methoxybenzene", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol ether", "Phenoxy compound"]

Spectra from Online Resources

Record IDSourceDescriptionView
JP000534MassBankEI-B Spectrum - -, [M]+*View Spectra
JP001825MassBankEI-B Spectrum - -, [M]+*View Spectra
JP004050MassBankEI-B Spectrum - -, [M]+*View Spectra
JP008708MassBankEI-B Spectrum - -, [M]+*View Spectra
JP008788MassBankEI-B Spectrum - -, [M]+*View Spectra

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

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