Identification

PhytoHub ID
PHUB000542
Name
4-Hydroxybenzaldehyde
Synonyms
  • 4-Formylphenol
  • p-Hydroxybenzaldehyde
CAS Number
123-08-0
Average Mass
122.1213
Monoisotopic Mass
122.036779436
Chemical Formula
C7H6O2
IUPAC Name
P-hydroxybenzaldehyde
InChI Key
RGHHSNMVTDWUBI-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
SMILES
OC1=CC=C(C=O)C=C1
Structure

Calculated Properties

Solubility (ALOGPS)
9.51e+00 g/l
LogS (ALOGPS)
-1.11
LogP (ALOGPS)
1.27
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
1
Polar Surface Area
37.3
Refractivity
34.6229
Polarizability
11.97508821327089
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-7.095242156206047
pKa (strongest acidic)
7.320724001562799
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Taxonomy

Family
Polyphenols
Class
Phenolic acids
Sub-class
Miscellaneous phenolic acids

Spectra

Record IDSourceDescriptionView
GLS00054MassBankEI-B Spectrum - -, unspecifiedView Spectra
JP002063MassBankEI-B Spectrum - -, [M]+*View Spectra
JP008441MassBankEI-B Spectrum - -, [M]+*View Spectra
JP009557MassBankEI-B Spectrum - -, [M]+*View Spectra
ML001651MassBankLC-ESI-ITFT Spectrum - 50 % (nominal), unspecifiedView Spectra
OUF00424MassBankGC-EI-TOF Spectrum - -, unspecifiedView Spectra

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Cyanidin 3-O-glucoside 4-Hydroxybenzaldehydehumanfaeces, urineC7H6O2122.036779436 Publications
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