p-Hydroxybenzaldehyde
precursor
Showing entry for p-Hydroxybenzaldehyde
Identification
- PhytoHub ID
- PHUB000542
- Name
- p-Hydroxybenzaldehyde
- Systematic Name
- 4-Hydroxybenzaldehyde
- Synonyms
- 4-Formylphenol
- CAS Number
- 123-08-0
- Average Mass
- 122.123
- Monoisotopic Mass
- 122.036779433
- Chemical Formula
- C7H6O2
- IUPAC Name
- 4-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
Structure for p-Hydroxybenzaldehyde
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
- 11.975088213270883
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -7.095242156206047
- pKa (strongest acidic)
- 7.320724001562799
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
- ChEBI
- 17597
- PubChem
- 126
- Chemistry Dashboard
- DTXSID8059552
- KNApSAcK
- C00002657
- MetaboLights
- MTBLC17597
- Phenol-Explorer
- 725
- FooDB (Compounds)
- FDB010504
- PeakForestCompound
- 000421
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Phenolic acids
- Sub-class
- Hydroxybenzoic acids
Taxonomy as Metabolite
- Metabolite Family
- (Poly)phenol metabolites
- Metabolite Class
- Phenolic acid metabolites
- Metabolite Sub-class
- Benzoic and hippuric acids
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Cyanidin 3-O-glucoside | Polyphenols | Flavonoids | Anthocyanins | Show Food Phytochemical |
| Coffee Chlorogenic acids | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Organooxygen compounds
- Super-class
- Organic oxygen compounds
- Sub-class
- Carbonyl compounds
- Direct Parent Name
- Hydroxybenzaldehydes
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "Benzoyl derivatives", "Hydrocarbon derivatives", "Organic oxides"]
- External Descriptor Annotations
- ["a small molecule", "hydroxybenzaldehyde"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Benzenoid", "Benzoyl", "Hydrocarbon derivative", "Hydroxybenzaldehyde", "Monocyclic benzene moiety", "Organic oxide", "Phenol"]
Spectra from Phytohub
Food Sources
Food Sources of its Food Phytochemical(s)
Role as Biomarker of intake
No roles as Biomarker of intake found