1.0
2010-04-08 22:08:17 UTC
2019-11-26 03:03:20 UTC
FDB008861
4-Methyl-1,2-benzenediol
4-methylcatechol is a metabolite of homoprotocatechuic acid. It is both a substrate and a suicide inhibitor of Catechol 2,3-dioxygenase [EC 1.3.11.2]. (PMID 15006807) [HMDB]. 4-Methyl-1,2-benzenediol is found in many foods, some of which are coffee, beer, arabica coffee, and cocoa powder.
1-Methyl-3,4-dihydroxybenzene
1,2-Dihydroxy-4-methylbenzene
2-Hydroxy-4-methylphenol
3,4-Dihydroxytoluene
4-Methyl-1,2-dihydroxybenzene
4-Methyl-pyrocatechol
4-Methylcatechol
4-Methylcatehol
4-Methylpyrocatechol
4-Metylcatechol
5-Methylcatechol
Homocatechol
Homopyrocatechol
P-Methylcatechol
P-Methylpyrocatechol
Toluene-3,4-diol
C7H8O2
124.1372
124.0524295
4-methylbenzene-1,2-diol
4-methyl-1,2-benzenediol
452-86-8
CC1=CC=C(O)C(O)=C1
InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3
ZBCATMYQYDCTIZ-UHFFFAOYSA-N
belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety.
Catechols
Organic compounds
Benzenoids
Phenols
Benzenediols
Aromatic homomonocyclic compounds
1-hydroxy-2-unsubstituted benzenoids
1-hydroxy-4-unsubstituted benzenoids
Hydrocarbon derivatives
Meta cresols
Organooxygen compounds
Para cresols
Toluenes
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
a catechol
methylcatechol
Solid
logp
1.02
logs
-0.52
solubility
3.79e+01 g/l
logp
1.88
pka_strongest_acidic
9.55
pka_strongest_basic
-6.2
iupac
4-methylbenzene-1,2-diol
average_mass
124.1372
mono_mass
124.0524295
smiles
CC1=CC=C(O)C(O)=C1
formula
C7H8O2
inchi
InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3
inchikey
ZBCATMYQYDCTIZ-UHFFFAOYSA-N
polar_surface_area
40.46
refractivity
35.06
polarizability
12.82
rotatable_bond_count
0
acceptor_count
2
donor_count
2
physiological_charge
0
formal_charge
0
Specdb::NmrTwoD
1520
Specdb::CMs
5726
Specdb::CMs
31786
Specdb::CMs
37817
Specdb::CMs
99626
Specdb::CMs
148625
Specdb::CMs
1080710
Specdb::CMs
1080712
Specdb::CMs
1080714
Specdb::CMs
1080715
Specdb::CMs
1080717
Specdb::MsIr
42
Specdb::MsIr
50
Specdb::MsIr
932
Specdb::MsIr
933
Specdb::MsIr
934
Specdb::NmrOneD
1578
Specdb::NmrOneD
20962
Specdb::NmrOneD
20963
Specdb::NmrOneD
20964
Specdb::NmrOneD
20965
Specdb::NmrOneD
20966
Specdb::NmrOneD
20967
Specdb::NmrOneD
20968
Specdb::NmrOneD
20969
Specdb::NmrOneD
20970
Specdb::NmrOneD
20971
Specdb::NmrOneD
20972
Specdb::NmrOneD
20973
Specdb::NmrOneD
20974
Specdb::NmrOneD
20975
Specdb::NmrOneD
20976
Specdb::NmrOneD
20977
Specdb::NmrOneD
20978
Specdb::NmrOneD
20979
Specdb::NmrOneD
20980
Specdb::NmrOneD
20981
Specdb::MsMs
1232
Specdb::MsMs
1233
Specdb::MsMs
1234
Specdb::MsMs
240325
Specdb::MsMs
240326
Specdb::MsMs
240327
Specdb::MsMs
242380
Specdb::MsMs
242381
Specdb::MsMs
242382
Specdb::MsMs
440173
Specdb::MsMs
2238132
Specdb::MsMs
2239465
Specdb::MsMs
2244309
Specdb::MsMs
2245816
Specdb::MsMs
2246395
Specdb::MsMs
2247875
Specdb::MsMs
2248520
Specdb::MsMs
2249874
Specdb::MsMs
2250554
Specdb::MsMs
2251819
Specdb::MsMs
2464587
Specdb::MsMs
2464588
Specdb::MsMs
2464589
Specdb::MsMs
2500838
Specdb::MsMs
2500839
HMDB00873
MCT
#<Reference:0x00005556750e2880>
#<Reference:0x00005556750e25b0>
#<Reference:0x00005556750e1fc0>
#<Reference:0x00005556750e1bd8>
#<Reference:0x00005556750e1610>
#<Reference:0x00005556750e11d8>
#<Reference:0x00005556750e0e68>
#<Reference:0x00005556750e0aa8>
#<Reference:0x00005556750e0878>
#<Reference:0x00005556750e05d0>
Anatidae
Type 1
specific
Anatidae
8830
Arabica coffee
Type 1
specific
Coffea arabica
13443
0.04005
0.0407
0.0394
mg/100 g
Beefalo
Type 1
specific
Bos taurus X Bison bison
297284
Beer
Type 2
specific
0.0011
0.0022
0.0
mg/100 g
Bison
Type 1
specific
Bison bison
9901
Buffalo
Type 1
specific
Bubalus bubalis
89462
Cattle (Beef, Veal)
Type 1
specific
Bos taurus
9913
Chicken
Type 1
specific
Gallus gallus
9031
Cocoa powder
Type 2
specific
0.0098
0.0098
0.0098
mg/100 g
Coffee
Type 1
generic
Coffea
13442
0.0394
0.0394
0.0394
mg/100 g
Columbidae (Dove, Pigeon)
Type 1
specific
Columbidae
8930
Deer
Type 1
specific
Cervidae
9850
Domestic goat
Type 1
specific
Capra aegagrus hircus
9925
Domestic pig
Type 1
specific
Sus scrofa domestica
9825
Eggplant
Type 1
specific
Solanum melongena
4111
Elk
Type 1
specific
Cervus canadensis
1574408
Emu
Type 1
specific
Dromaius novaehollandiae
8790
European rabbit
Type 1
specific
Oryctolagus
9984
Greylag goose
Type 1
specific
Anser anser
8843
Guinea hen
Type 1
specific
Numida meleagris
8996
Horse
Type 1
specific
Equus caballus
9796
Mallard duck
Type 1
specific
Anas platyrhynchos
8839
Mountain hare
Type 1
specific
Lepus timidus
62621
Mule deer
Type 1
specific
Odocoileus
9871
Ostrich
Type 1
specific
Struthio camelus
8801
Pheasant
Type 1
specific
Phasianus colchicus
9054
Quail
Type 1
specific
Phasianidae
9005
Rabbit
Type 1
specific
Leporidae
9979
Robusta coffee
Type 1
specific
Coffea canephora
49390
0.0394
0.0394
0.0394
mg/100 g
Rock ptarmigan
Type 1
specific
Lagopus muta
64668
Sheep (Mutton, Lamb)
Type 1
specific
Ovis aries
9940
Squab
Type 1
specific
Columba
8931
Turkey
Type 1
specific
Meleagris gallopavo
9103
Velvet duck
Type 1
specific
Melanitta fusca
371864
Wild boar
Type 1
specific
Sus scrofa
9823