precursor

Showing entry for Anisaldehyde (p-)

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
Similar Structures

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
Miscellaneous phytochemicals
Class
Miscellaneous phytochemicals
Sub-class
Not Available

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

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-014i-9000000000-26a1b069ae6df01ffff02021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-014l-9200000000-bfa432b6662a4ee0dbd72021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-000i-2900000000-bf8308aa9be60fc665282021-09-20View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-b2d6a9d38197c0f6fa062016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-1d9300c2be9fe71e682b2016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kl3-9300000000-ed81538d959a9b26cd662016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-ea778719cccbf199adaa2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-6c4fb2d07ea57b35eb7a2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-066r-7900000000-292cb3482f5608dd969d2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-85183aae6dd12de03af02021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052r-0900000000-a54ce65ce6c13a79dd832021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9800000000-0e4a6858b345500667502021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052r-0900000000-039acf4403c9b4099eec2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-4900000000-65583d5c117cd8b1920f2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9000000000-914b4ed5eeddb4a0152d2021-09-24View Spectrum

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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