Name
4-Methylcatechol
CAS
452-86-8
HMDB ID
Synonyms
1,2-Dihydroxy-4-methylbenzene
1-Methyl-3,4-dihydroxybenzene
2-Hydroxy-4-methylphenol
3,4-Dihydroxytoluene
4-Methyl-1,2-benzenediol
4-Methyl-1,2-dihydroxybenzene
4-Methyl-Pyrocatechol
4-Methylcatechol
4-Methylcatehol
4-Methylpyrocatechol
4-Metylcatechol
5-Methylcatechol
Homocatechol
Homopyrocatechol
Toluene-3,4-diol
p-Methylcatechol
p-Methylpyrocatechol
Molecular formula
C7H8O2
Average molecular weight
124.14
Monoisotopic mass of parent ion
124.0524
Verified Purity
>99.9%
Solubility
N/A
Spectra
Chromatogram
Find the volume
mg
g/mol
mM
Find the weight
mM
g/mol
mL
Find the concentration
g/mol
mL
mg
(%)
Chloroform
100
80
60
40
20
0
0
20
40
60
80
100
MeOH
(%)
(%)
H2O
100
80
60
40
20
0
0
20
40
60
80
100
MeOH
(%)
(%)
H2O
100
80
60
40
20
0
0
20
40
60
80
100
DMSO
(%)
H2O (pH)
9
8
7
6
5
4
3
Information
Version
5.0
Status
Detected but not Quantified
HMDB Name
4-Methylcatechol
Structure
SMILES
CC1=CC=C(O)C(O)=C1
Description
4-Methylcatechol, also known as homocatechol or toluene-3,4-diol, belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. Outside of the human body, 4-Methylcatechol is found, on average, in the highest concentration within a few different foods such as coffee and cocoa powders and in a lower concentration in beers. 4-Methylcatechol has also been detected, but not quantified in eggplants. This could make 4-methylcatechol a potential biomarker for the consumption of these foods. Recent studies have suggested that a lack of brain-derived neurotrophic factor (BDNF) in the limbic system may cause neuropathic pain (PMID:22198556). It is both a substrate and a suicide inhibitor of catechol 2,3-dioxygenase (PMID:15006807). 4-Methylcatechol is a metabolite of homoprotocatechuic acid (PMID:4974346). 4-Methylcatechol is known to induce the production of BDNF.
Physical Properties
State
Solid
Experimental Properties
Property
Value
Reference
Melting Point
65 °C
Boiling Point
247.70 °C. @ 760.00 mm Hg (est)
The Good Scents Company Information System
Water Solubility
24900.0 mg/L @ 25 °C (est)
The Good Scents Company Information System
LogP
1.37
HANSCH,C ET AL. (1995)
Biological Properties
Cellular Locations
N/A
Biospecimen Locations
Blood
Feces
Urine
Tissue Locations
N/A
Normal Concentrations
Biospecimen
Status
Value
Age
Sex
Condition
Reference
Details
Blood
Expected but not Quantified
Normal
Blood
Detected but not Quantified
Adult (>18 years old)
Both
Normal
Feces
Detected and Quantified
7.814 +/- 1.128 nmol/g wet feces
Adult (>18 years old)
Both
Normal
Feces
Detected and Quantified
14.339 nmol/g wet feces
Adult (>18 years old)
Both
Normal
Feces
Detected but not Quantified
Adult (>18 years old)
Both
Normal
Feces
Detected but not Quantified
Adult (>18 years old)
Both
Normal
Urine
Detected and Quantified
1.8 +/- 1.2 umol/mmol creatinine
Adult (>18 years old)
Both
Normal
Urine
Detected but not Quantified
Adult (>18 years old)
Both
Normal
Abnormal Concentrations
Biospecimen
Status
Value
Age
Sex
Condition
Reference
Details
Feces
Detected but not Quantified
Adult (>18 years old)
Both
Colorectal cancer
Urine
Detected and Quantified
3.6 +/- 1.5 umol/mmol creatinine
Adult (>18 years old)
Male
Smoking
Urine
Detected but not Quantified
Adult (>18 years old)
Both
Bladder cancer
Spectra
Type
Description
View
Predicted GC-MS
splash10-00di-4900000000-2d8d69f64905f6f9396e
Predicted GC-MS
splash10-0udj-3940000000-d5331c4c752130a85084
Predicted GC-MS
Predicted GC-MS
Predicted GC-MS
Predicted GC-MS
Predicted GC-MS
Predicted GC-MS
Predicted LC-MS/MS
splash10-004i-0900000000-efa52ff0e22aa918c832
Predicted LC-MS/MS
splash10-004i-2900000000-1813508ce877db8f3b51
Predicted LC-MS/MS
splash10-0v00-9200000000-42f7207a63d63607822f
Predicted LC-MS/MS
splash10-00di-0900000000-965e88496dc55d1d3a08
Predicted LC-MS/MS
splash10-00di-1900000000-528bea85898c5bbee974
Predicted LC-MS/MS
splash10-05fu-9400000000-25d222489152bbee4894
Predicted LC-MS/MS
splash10-056r-2900000000-f83a6dc29f504d8a27ea
Predicted LC-MS/MS
splash10-004i-9400000000-f09039303c5f740d5e99
Predicted LC-MS/MS
splash10-0gdi-9000000000-5a1ebbe40df7d21e329f
Predicted LC-MS/MS
splash10-00di-0900000000-ee9e9b8403f62cfc7fdf
Predicted LC-MS/MS
splash10-00di-2900000000-5af433d114ee67df4fda
Pathways
Name
SMPDB / Pathwhiz
KEGG
None available