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Showing metabocard for 2,6-Dimethyl-1,4-benzenediol (HMDB0032137)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:04 UTC
Update Date2023-02-21 17:21:39 UTC
HMDB IDHMDB0032137
Secondary Accession Numbers
  • HMDB32137
Metabolite Identification
Common Name2,6-Dimethyl-1,4-benzenediol
Description2,6-Dimethyl-1,4-benzenediol, also known as 2, 6-dimethyl-p-benzohydroquinone or 2, 6-xylohydroquinone, belongs to the class of organic compounds known as hydroquinones. Hydroquinones are compounds containing a hydroquinone moiety, which consists of a benzene ring with a hydroxyl groups at positions 1 and 4. 2,6-Dimethyl-1,4-benzenediol has been detected, but not quantified, in a few different foods, such as broccoli, common pea, and pulses. This could make 2,6-dimethyl-1,4-benzenediol a potential biomarker for the consumption of these foods.
Structure
Data?1677000099
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032137 (2,6-Dimethyl-1,4-benzenediol)


  Mrv1652305261923562D          

 10 10  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
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3D MOL for HMDB0032137 (2,6-Dimethyl-1,4-benzenediol)

HMDB0032137
     RDKit          3D
2,6-Dimethyl-1,4-benzenediol
 20 20  0  0  0  0  0  0  0  0999 V2000
    2.5482    0.3403    0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0833    0.3751    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4596    1.6191   -0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9078    1.6672   -0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5803    2.8941   -0.3903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6035    0.4757   -0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9885   -0.7512   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7679   -2.0344   -0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3640   -0.7967    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9812   -2.0299    0.1705 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0430   -0.4526   -0.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7282    0.0819    1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9910    1.3248    0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0492    2.5263   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9289    3.3682    0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6798    0.4833   -0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7158   -2.5065    0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8102   -1.8154   -0.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2364   -2.7106   -0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714   -2.0586    0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  5 15  1  0
  6 16  1  0
  8 17  1  0
  8 18  1  0
  8 19  1  0
 10 20  1  0
M  END
Download

3D SDF for HMDB0032137 (2,6-Dimethyl-1,4-benzenediol)


  Mrv1652305261923562D          

 10 10  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032137

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(O)=CC(C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O2/c1-5-3-7(9)4-6(2)8(5)10/h3-4,9-10H,1-2H3

> <INCHI_KEY>
SGWZVZZVXOJRAQ-UHFFFAOYSA-N

> <FORMULA>
C8H10O2

> <MOLECULAR_WEIGHT>
138.1638

> <EXACT_MASS>
138.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.854726709638072

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-dimethylbenzene-1,4-diol

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
2.3929579513333334

> <ALOGPS_LOGS>
-0.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.074159633108156

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.111357226056738

> <JCHEM_PKA_STRONGEST_BASIC>
-5.859305724582126

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
40.1022

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-benzenediol, 2,6-dimethyl-

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0032137 (2,6-Dimethyl-1,4-benzenediol)

HMDB0032137
     RDKit          3D
2,6-Dimethyl-1,4-benzenediol
 20 20  0  0  0  0  0  0  0  0999 V2000
    2.5482    0.3403    0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0833    0.3751    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4596    1.6191   -0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9078    1.6672   -0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5803    2.8941   -0.3903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6035    0.4757   -0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9885   -0.7512   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7679   -2.0344   -0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3640   -0.7967    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9812   -2.0299    0.1705 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0430   -0.4526   -0.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7282    0.0819    1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9910    1.3248    0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0492    2.5263   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9289    3.3682    0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6798    0.4833   -0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7158   -2.5065    0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8102   -1.8154   -0.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2364   -2.7106   -0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714   -2.0586    0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  5 15  1  0
  6 16  1  0
  8 17  1  0
  8 18  1  0
  8 19  1  0
 10 20  1  0
M  END
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PDB for HMDB0032137 (2,6-Dimethyl-1,4-benzenediol)

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    5    7                                                       
CONECT    4    6    7                                                       
CONECT    5    1    3    8                                                  
CONECT    6    2    4    8                                                  
CONECT    7    3    4    9                                                  
CONECT    8    5    6   10                                                  
CONECT    9    7                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0032137 (2,6-Dimethyl-1,4-benzenediol)

COMPND    HMDB0032137
HETATM    1  C1  UNL     1       2.548   0.340   0.252  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.083   0.375   0.067  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.460   1.619  -0.072  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.908   1.667  -0.246  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.580   2.894  -0.390  1.00  0.00           O  
HETATM    6  C5  UNL     1      -1.603   0.476  -0.276  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.988  -0.751  -0.139  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.768  -2.034  -0.175  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.364  -0.797   0.033  1.00  0.00           C  
HETATM   10  O2  UNL     1       0.981  -2.030   0.170  1.00  0.00           O  
HETATM   11  H1  UNL     1       3.043  -0.453  -0.362  1.00  0.00           H  
HETATM   12  H2  UNL     1       2.728   0.082   1.334  1.00  0.00           H  
HETATM   13  H3  UNL     1       2.991   1.325   0.011  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.049   2.526  -0.042  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.929   3.368   0.454  1.00  0.00           H  
HETATM   16  H6  UNL     1      -2.680   0.483  -0.412  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.716  -2.506   0.836  1.00  0.00           H  
HETATM   18  H8  UNL     1      -2.810  -1.815  -0.479  1.00  0.00           H  
HETATM   19  H9  UNL     1      -1.236  -2.711  -0.861  1.00  0.00           H  
HETATM   20  H10 UNL     1       1.971  -2.059   0.296  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3    9
CONECT    3    4   14
CONECT    4    5    6    6
CONECT    5   15
CONECT    6    7   16
CONECT    7    8    9    9
CONECT    8   17   18   19
CONECT    9   10
CONECT   10   20
END
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SMILES for HMDB0032137 (2,6-Dimethyl-1,4-benzenediol)

CC1=CC(O)=CC(C)=C1O
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INCHI for HMDB0032137 (2,6-Dimethyl-1,4-benzenediol)

InChI=1S/C8H10O2/c1-5-3-7(9)4-6(2)8(5)10/h3-4,9-10H,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2, 6-Dimethyl-P-benzohydroquinoneHMDB
2, 6-XylohydroquinoneHMDB
2,5-Dihydroxy-m-xyleneHMDB
2,6-Dimethyl-hydroquinoneHMDB
2,6-Dimethyl-P-benzohydroquinoneHMDB
2,6-Dimethylbenzene-1,4-diolHMDB
2,6-DimethylhydroquinoneHMDB
2,6-Dimethylhydroquinone, 8ciHMDB
2,6-DimethylquinolHMDB
2,6-XylohydroquinoneHMDB
2,6-XyloquinolHMDB
3,5-DimethylhydroquinoneHMDB
DMHQHMDB
m-XHQHMDB
m-Xylene-2,5-diolHMDB
m-XylohydroquinoneHMDB
MetaxylohydroquinoneHMDB
MXHQHMDB
Poly(2,6-dimethyl-1,4-phenylene oxide)HMDB
Chemical FormulaC8H10O2
Average Molecular Weight138.1638
Monoisotopic Molecular Weight138.068079564
IUPAC Name2,6-dimethylbenzene-1,4-diol
Traditional Name1,4-benzenediol, 2,6-dimethyl-
CAS Registry Number654-42-2
SMILES
CC1=CC(O)=CC(C)=C1O
InChI Identifier
InChI=1S/C8H10O2/c1-5-3-7(9)4-6(2)8(5)10/h3-4,9-10H,1-2H3
InChI KeySGWZVZZVXOJRAQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroquinones. Hydroquinones are compounds containing a hydroquinone moiety, which consists of a benzene ring with a hydroxyl groups at positions 1 and 4.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassBenzenediols
Direct ParentHydroquinones
Alternative Parents
Substituents
  • M-xylene
  • Xylene
  • O-cresol
  • M-cresol
  • Hydroquinone
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point149 - 151 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility45350 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.00Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility29.6 g/LALOGPS
logP1.29ALOGPS
logP2.39ChemAxon
logS-0.67ALOGPS
pKa (Strongest Acidic)10.11ChemAxon
pKa (Strongest Basic)-5.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity40.1 m³·mol⁻¹ChemAxon
Polarizability14.85 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+129.26531661259
DarkChem[M-H]-125.4931661259
DeepCCS[M+H]+132.26230932474
DeepCCS[M-H]-129.77430932474
DeepCCS[M-2H]-166.21730932474
DeepCCS[M+Na]+141.23230932474
AllCCS[M+H]+127.132859911
AllCCS[M+H-H2O]+122.432859911
AllCCS[M+NH4]+131.432859911
AllCCS[M+Na]+132.732859911
AllCCS[M-H]-124.832859911
AllCCS[M+Na-2H]-126.432859911
AllCCS[M+HCOO]-128.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,6-Dimethyl-1,4-benzenediolCC1=CC(O)=CC(C)=C1O2456.3Standard polar33892256
2,6-Dimethyl-1,4-benzenediolCC1=CC(O)=CC(C)=C1O1412.4Standard non polar33892256
2,6-Dimethyl-1,4-benzenediolCC1=CC(O)=CC(C)=C1O1433.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,6-Dimethyl-1,4-benzenediol,1TMS,isomer #1CC1=CC(O[Si](C)(C)C)=CC(C)=C1O1547.7Semi standard non polar33892256
2,6-Dimethyl-1,4-benzenediol,1TMS,isomer #2CC1=CC(O)=CC(C)=C1O[Si](C)(C)C1496.5Semi standard non polar33892256
2,6-Dimethyl-1,4-benzenediol,2TMS,isomer #1CC1=CC(O[Si](C)(C)C)=CC(C)=C1O[Si](C)(C)C1518.5Semi standard non polar33892256
2,6-Dimethyl-1,4-benzenediol,1TBDMS,isomer #1CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)=C1O1722.3Semi standard non polar33892256
2,6-Dimethyl-1,4-benzenediol,1TBDMS,isomer #2CC1=CC(O)=CC(C)=C1O[Si](C)(C)C(C)(C)C1747.1Semi standard non polar33892256
2,6-Dimethyl-1,4-benzenediol,2TBDMS,isomer #1CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)=C1O[Si](C)(C)C(C)(C)C2009.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Dimethyl-1,4-benzenediol GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-1900000000-88ff73c8d1623ee40a292017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Dimethyl-1,4-benzenediol GC-MS (2 TMS) - 70eV, Positivesplash10-01b9-5490000000-f8ef259a1d967e78dd1c2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Dimethyl-1,4-benzenediol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-000i-9700000000-540233787be2454eb2162015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-1,4-benzenediol 10V, Negative-QTOFsplash10-000i-0900000000-e4a9e1743830760fbb612016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-1,4-benzenediol 20V, Negative-QTOFsplash10-000i-0900000000-dc1c84c5524e01153f432016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-1,4-benzenediol 40V, Negative-QTOFsplash10-000i-9600000000-beafda0b0f54b42a956b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-1,4-benzenediol 10V, Negative-QTOFsplash10-000i-0900000000-08ef9d705ca98ce39abf2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-1,4-benzenediol 20V, Negative-QTOFsplash10-000i-1900000000-2f78f289353ccbdd55342021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-1,4-benzenediol 40V, Negative-QTOFsplash10-014l-9300000000-09309f2133472f16330f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-1,4-benzenediol 10V, Positive-QTOFsplash10-000i-0900000000-b1389ce8d1190e7088d02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-1,4-benzenediol 20V, Positive-QTOFsplash10-000i-1900000000-8d53d61708dd20fdb4672016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-1,4-benzenediol 40V, Positive-QTOFsplash10-0076-9300000000-13a8e5bb83e69dab8b902016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-1,4-benzenediol 10V, Positive-QTOFsplash10-000i-0900000000-a988d5277867358ca91a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-1,4-benzenediol 20V, Positive-QTOFsplash10-00dl-9800000000-9e041e506c5c739100ab2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-1,4-benzenediol 40V, Positive-QTOFsplash10-0f6x-9000000000-bdfa6ce17abc04785c512021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008863
KNApSAcK IDC00058169
Chemspider ID62764
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound69560
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1430561
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .