SDS FinderConcentration Calculator
Name
Catechol
CAS
120-80-9
Synonyms
1,2-Dihydroxybenzene
2-Hydroxyphenol
Catechol
Durafur Developer C
Fouramine PCH
Fourrine 68
O-Benzenediol
O-Dihydroxybenzene
O-Dioxybenzene
O-Hydroquinone
O-Hydroxyphenol
O-Phenylenediol
Oxyphenate
Oxyphenic acid
Pelagol Grey C
Phthalhydroquinone
Phthalic alcohol
Pyrocatechin
Pyrocatechine
Pyrocatechol
Molecular formula
C6H6O2
Average molecular weight
110.11
Monoisotopic mass of parent ion
110.0368
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
g/mol
(%)
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
Pyrocatechol
SMILES
OC1=CC=CC=C1O
Description
Pyrocatechol, often known as catechol or benzene-1,2-diol, is a benzenediol, with formula C6H4(OH)2. It was first prepared in 1839 by H. Reinsch by distilling catechin (the juice of Mimosa catechu). This colourless compound occurs naturally, but about 20000 tons are manufactured each year, mainly as precursors to pesticides, flavors, and fragrances. Its sulfonic acid is often present in the urine of many mammals. Small amounts of catechol occur naturally in fruits and vegetables, along with the enzyme polyphenol oxidase. Upon mixing the enzyme with the substrate and exposure to oxygen (as when a potato or apple is cut), the colorless catechol oxidizes to reddish-brown benzoquinone derivatives. The enzyme is inactivated by adding an acid, such as lemon juice, or by refrigeration. Excluding oxygen also prevents the browning reaction. Catechol melts at 28 °C and boils at 250 °C. It is employed in medicine as an expectorant. The dimethyl ether or veratrol is also used in medicine. Many other pyrocatechin derivatives have been suggested for therapeutic application. Pyrocatechol has also been found to be a microbial metabolite in Escherichia, Mycobacterium and Pseudomonas (PMID:19300498; PMID:25281236).

Physical Properties

State
Solid

Experimental Properties

Property
Value
Reference
Melting Point
105 °C
Boiling Point
Water Solubility
461.0 mg/mL
LogP
0.88
HANSCH,C ET AL. (1995)

Biological Properties

Cellular Locations
N/A
Biospecimen Locations
Blood
Feces
Saliva
Urine
Tissue Locations
Bone Marrow
Intestine
Neuron
Liver
Brain
Prostate
Adrenal Gland
Adipose Tissue

Normal Concentrations

Biospecimen
Status
Value
Age
Sex
Condition
Reference
Details
Blood
Expected but not Quantified
Normal
Blood
Detected and Quantified
0.665 +/- 0.093 uM
Adult (>18 years old)
Male
Normal
Blood
Detected and Quantified
3.027 +/- 2.529 uM
Adult (>18 years old)
Male
Normal
Blood
Detected and Quantified
3.269 +/- 2.507 uM
Adult (>18 years old)
Male
Normal
Blood
Detected and Quantified
1.673 +/- 1.103 uM
Adult (>18 years old)
Male
Normal
Blood
Detected and Quantified
0.677 +/- 0.177 uM
Adult (>18 years old)
Male
Normal
Blood
Detected and Quantified
0.666 +/- 0.17 uM
Adult (>18 years old)
Male
Normal
Blood
Detected and Quantified
0.612 +/- 0.101 uM
Adult (>18 years old)
Male
Normal
Blood
Detected and Quantified
0.714 +/- 0.201 uM
Adult (>18 years old)
Male
Normal
Blood
Detected but not Quantified
Adult (>18 years old)
Both
Normal
Feces
Detected and Quantified
8.900 +/- 2.270 nmol/g wet feces
Adult (>18 years old)
Both
Normal
Feces
Detected and Quantified
10.353 +/- 4.995 nmol/g wet feces
Adult (>18 years old)
Both
Normal
Feces
Detected and Quantified
20.434 nmol/g wet feces
Adult (>18 years old)
Both
Normal
Feces
Detected but not Quantified
Not Specified
Not Specified
Normal
Feces
Detected but not Quantified
Adult (>18 years old)
Male
Normal
Feces
Detected but not Quantified
Adult (>18 years old)
Male
Normal
Feces
Detected but not Quantified
Not Specified
Both
Normal
Saliva
Detected but not Quantified
Adult (>18 years old)
Both
Normal
Urine
Detected and Quantified
4.06 +/- 1.80 umol/mmol creatinine
Adult (>18 years old)
Male
Normal
Urine
Detected and Quantified
6.0 +/- 4.3 umol/mmol creatinine
Adult (>18 years old)
Both
Normal
Urine
Detected and Quantified
13.9 +/- 5.0 umol/mmol creatinine
Adult (>18 years old)
Both
Normal
Urine
Expected but not Quantified
Consuming polyphenols described by Phenol-Explorer entry 654
Urine
Detected and Quantified
1.585 +/- 0.224 umol/mmol creatinine
Adult (>18 years old)
Male
Normal
Urine
Detected but not Quantified
Adult (>18 years old)
Both
Normal
Urine
Detected and Quantified
4.7 (2.0-8.5) umol/mmol creatinine
Adult (>18 years old)
Both
Normal
Urine
Detected but not Quantified
Adult (>18 years old)
Both
Normal
Urine
Detected and Quantified
0-15 umol/mmol creatinine
Newborn (0-30 days old)
Both
Normal

Abnormal Concentrations

Biospecimen
Status
Value
Age
Sex
Condition
Reference
Details
Urine
Detected but not Quantified
Adult (>18 years old)
Both
Autosomal dominant polycystic kidney disease (ADPKD)
Urine
Detected but not Quantified
Adult (>18 years old)
Both
Schizophrenia
Urine
Detected but not Quantified
Adult (>18 years old)
Both
Bladder cancer

Spectra

Type
Description
View
Predicted GC-MS
splash10-03di-7900000000-8b112b8af75eb2d08676
Predicted GC-MS
splash10-0fl9-9730000000-a35befff1c602124f29e
Predicted GC-MS
Predicted GC-MS
Predicted GC-MS
Predicted GC-MS
Predicted GC-MS
Predicted LC-MS/MS
splash10-03di-0900000000-66523f3122b954e6400f
Predicted LC-MS/MS
splash10-03di-1900000000-5fd776e479836f7464af
Predicted LC-MS/MS
splash10-0udi-9000000000-2c46a1375dbb634ef735
Predicted LC-MS/MS
splash10-0a4i-0900000000-986c93875cb12d90fa90
Predicted LC-MS/MS
splash10-0a4i-0900000000-a301685abb4194689ca3
Predicted LC-MS/MS
splash10-0a4i-9500000000-2017b42835ace86f16ee

Pathways

Name
SMPDB / Pathwhiz
KEGG
Tyrosine metabolism
Alkaptonuria
Hawkinsinuria
Tyrosinemia Type I
Tyrosinemia, transient, of the newborn
Dopamine beta-hydroxylase deficiency
Monoamine oxidase-a deficiency (MAO-A)
Disulfiram Action Pathway