4-Methylcatechol
precursor
Showing entry for 4-Methylcatechol
Identification
- PhytoHub ID
- PHUB000544
- Name
- 4-Methylcatechol
- Systematic Name
- Not Available
- Synonyms
- 4-Methyl-1,2-benzenediol
- 4-Methyl-1,2-dihydroxybenzene
- 4-Methylpyrocatechin
- 4-Methylpyrocatechol
- Homocatechol
- CAS Number
- Not Available
- Average Mass
- 124.139
- Monoisotopic Mass
- 124.052429498
- Chemical Formula
- C7H8O2
- IUPAC Name
- 4-methylbenzene-1,2-diol
- InChI Key
- ZBCATMYQYDCTIZ-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3
- SMILES
CC1=CC(O)=C(O)C=C1
- Structure
Structure for 4-Methylcatechol
Calculated Properties
- Solubility (ALOGPS)
- 3.79e+01 g/l
- LogS (ALOGPS)
- -0.52
- LogP (ALOGPS)
- 1.02
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 0
- Polar Surface Area
- 40.46
- Refractivity
- 35.061
- Polarizability
- 12.819119872718897
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -6.244242730605077
- pKa (strongest acidic)
- 9.552176595160123
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 17254
- PubChem
- 9958
- Chemistry Dashboard
- DTXSID5020861
- KNApSAcK
- C00002660
- MetaboLights
- MTBLC17254
- Phenol-Explorer
- 704
- FooDB (Compounds)
- FDB008861
- PeakForestCompound
- 000423
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Miscellaneous polyphenols
- Sub-class
- Not Available
Taxonomy as Metabolite
- Metabolite Family
- (Poly)phenol metabolites
- Metabolite Class
- Polyphenol metabolites
- Metabolite Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Phenols
- Super-class
- Benzenoids
- Sub-class
- Benzenediols
- Direct Parent Name
- Catechols
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Hydrocarbon derivatives", "Meta cresols", "Organooxygen compounds", "Para cresols", "Toluenes"]
- External Descriptor Annotations
- ["a catechol", "methylcatechol"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Catechol", "Hydrocarbon derivative", "M-cresol", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound", "P-cresol", "Toluene"]
Spectra from Online Resources
No spectra information available
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
No food source information available of its precursor(s)
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