Identification

PhytoHub ID
PHUB001268
Name
4-Methoxybenzaldehyde
Synonyms
Not Available
CAS Number
Not Available
Average Mass
136.1479
Monoisotopic Mass
136.0524295
Chemical Formula
C8H8O2
IUPAC Name
anisaldehyde
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
14.004704886707902
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.835276846406351
pKa (strongest acidic)
Not Available
FreewebChemaxon powered

Precursor Taxonomy

PrecursorFamilyClassSub-class
Cyanidin 3-O-glucosidePolyphenolsFlavonoidsAnthocyaninsShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Cyanidin 3-O-glucoside 4-MethoxybenzaldehydehumanfaecesC8H8O2136.0524295 Publications
Back