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Showing metabocard for 1,3-Dimethoxybenzene (HMDB0029672)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:31:57 UTC
Update Date2023-02-21 17:19:00 UTC
HMDB IDHMDB0029672
Secondary Accession Numbers
  • HMDB29672
Metabolite Identification
Common Name1,3-Dimethoxybenzene
Description1,3-Dimethoxybenzene, also known as dimethyl resorcinol or 3-methoxyanisole, belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. Based on a literature review very few articles have been published on 1,3-Dimethoxybenzene.
Structure
Data?1676999940
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029672 (1,3-Dimethoxybenzene)


  Mrv0541 02241217112D          

 10 10  0  0  0  0            999 V2000
    0.7022   -1.4457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4461   -1.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022    1.0324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4461    1.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417   -1.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022   -1.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4461   -1.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4461   -0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417   -0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
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3D MOL for HMDB0029672 (1,3-Dimethoxybenzene)

HMDB0029672
     RDKit          3D
1,3-Dimethoxybenzene
 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.2431    0.8805    0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7386   -0.4305    0.2102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3688   -0.6149    0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708   -1.9003    0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953   -2.0824    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3655   -1.0072    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8514    0.2748    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6856    1.3822    0.0105 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0907    1.2221   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5181    0.4667    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7926    1.4364   -0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3442    0.9186    0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9225    1.4506    1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5500   -2.7631    0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8983   -3.0903    0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502   -1.1879   -0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5664    2.1848   -0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4655    0.9169    0.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3764    0.4529   -0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8967    1.4901    0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10  3  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  4 14  1  0
  5 15  1  0
  6 16  1  0
  9 17  1  0
  9 18  1  0
  9 19  1  0
 10 20  1  0
M  END
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3D SDF for HMDB0029672 (1,3-Dimethoxybenzene)


  Mrv0541 02241217112D          

 10 10  0  0  0  0            999 V2000
    0.7022   -1.4457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4461   -1.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022    1.0324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4461    1.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417   -1.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022   -1.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4461   -1.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4461   -0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417   -0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029672

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(OC)=CC=C1

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

> <INCHI_KEY>
DPZNOMCNRMUKPS-UHFFFAOYSA-N

> <FORMULA>
C8H10O2

> <MOLECULAR_WEIGHT>
138.1638

> <EXACT_MASS>
138.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.70467633736014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-dimethoxybenzene

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
1.657903284666667

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5349504225246555

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
38.98440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
M-dimethoxybenzene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0029672 (1,3-Dimethoxybenzene)

HMDB0029672
     RDKit          3D
1,3-Dimethoxybenzene
 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.2431    0.8805    0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7386   -0.4305    0.2102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3688   -0.6149    0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708   -1.9003    0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953   -2.0824    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3655   -1.0072    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8514    0.2748    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6856    1.3822    0.0105 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0907    1.2221   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5181    0.4667    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7926    1.4364   -0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3442    0.9186    0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9225    1.4506    1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5500   -2.7631    0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8983   -3.0903    0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502   -1.1879   -0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5664    2.1848   -0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4655    0.9169    0.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3764    0.4529   -0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8967    1.4901    0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10  3  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  4 14  1  0
  5 15  1  0
  6 16  1  0
  9 17  1  0
  9 18  1  0
  9 19  1  0
 10 20  1  0
M  END
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PDB for HMDB0029672 (1,3-Dimethoxybenzene)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       1.311  -2.699   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.699  -1.927   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.311   1.927   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.699   2.699   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.078  -1.927   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.311  -2.699   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.699  -1.927   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.699  -0.387   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.311   0.384   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.078  -0.387   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1                                                            
CONECT    3    4    9                                                       
CONECT    4    3                                                            
CONECT    5    1    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    3    8   10                                                  
CONECT   10    5    9                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0029672 (1,3-Dimethoxybenzene)

COMPND    HMDB0029672
HETATM    1  C1  UNL     1      -3.243   0.880   0.225  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.739  -0.430   0.210  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.369  -0.615   0.152  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.871  -1.900   0.138  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.495  -2.082   0.080  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.366  -1.007   0.037  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.851   0.275   0.052  1.00  0.00           C  
HETATM    8  O2  UNL     1       1.686   1.382   0.011  1.00  0.00           O  
HETATM    9  C7  UNL     1       3.091   1.222  -0.049  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.518   0.467   0.110  1.00  0.00           C  
HETATM   11  H1  UNL     1      -2.793   1.436  -0.631  1.00  0.00           H  
HETATM   12  H2  UNL     1      -4.344   0.919   0.202  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.923   1.451   1.136  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.550  -2.763   0.172  1.00  0.00           H  
HETATM   15  H5  UNL     1       0.898  -3.090   0.069  1.00  0.00           H  
HETATM   16  H6  UNL     1       2.450  -1.188  -0.008  1.00  0.00           H  
HETATM   17  H7  UNL     1       3.566   2.185  -0.343  1.00  0.00           H  
HETATM   18  H8  UNL     1       3.466   0.917   0.962  1.00  0.00           H  
HETATM   19  H9  UNL     1       3.376   0.453  -0.791  1.00  0.00           H  
HETATM   20  H10 UNL     1      -0.897   1.490   0.121  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3
CONECT    3    4    4   10
CONECT    4    5   14
CONECT    5    6    6   15
CONECT    6    7   16
CONECT    7    8   10   10
CONECT    8    9
CONECT    9   17   18   19
CONECT   10   20
END
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SMILES for HMDB0029672 (1,3-Dimethoxybenzene)

COC1=CC(OC)=CC=C1
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INCHI for HMDB0029672 (1,3-Dimethoxybenzene)

InChI=1S/C8H10O2/c1-9-7-4-3-5-8(6-7)10-2/h3-6H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-MethoxyanisoleHMDB
Butyl ricinoleateHMDB
Dimethyl resorcinolHMDB
DimethylresorcinolHMDB
m-Dimethoxy-benzeneHMDB
m-DimethoxybenzeneHMDB
m-MethoxyanisoleHMDB
Resorcinol dimethyl etherHMDB
Meta-dimethoxybenzeneHMDB
Chemical FormulaC8H10O2
Average Molecular Weight138.1638
Monoisotopic Molecular Weight138.068079564
IUPAC Name1,3-dimethoxybenzene
Traditional NameM-dimethoxybenzene
CAS Registry Number151-10-0
SMILES
COC1=CC(OC)=CC=C1
InChI Identifier
InChI=1S/C8H10O2/c1-9-7-4-3-5-8(6-7)10-2/h3-6H,1-2H3
InChI KeyDPZNOMCNRMUKPS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassMethoxybenzenes
Direct ParentDimethoxybenzenes
Alternative Parents
Substituents
  • M-dimethoxybenzene
  • Dimethoxybenzene
  • Phenoxy compound
  • Phenol ether
  • Anisole
  • Alkyl aryl ether
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-52 °CNot Available
Boiling Point85.00 to 87.00 °C. @ 7.00 mm HgThe Good Scents Company Information System
Water Solubility1105 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.21Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.33 g/LALOGPS
logP2ALOGPS
logP1.66ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity38.98 m³·mol⁻¹ChemAxon
Polarizability14.7 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+129.80431661259
DarkChem[M-H]-128.06231661259
DeepCCS[M+H]+129.38330932474
DeepCCS[M-H]-125.7530932474
DeepCCS[M-2H]-163.16530932474
DeepCCS[M+Na]+138.36130932474
AllCCS[M+H]+128.132859911
AllCCS[M+H-H2O]+123.432859911
AllCCS[M+NH4]+132.532859911
AllCCS[M+Na]+133.732859911
AllCCS[M-H]-127.232859911
AllCCS[M+Na-2H]-129.032859911
AllCCS[M+HCOO]-130.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. 4.83 minutes32390414
Predicted by Siyang on May 30, 202213.7022 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.84 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1813.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid502.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid195.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid318.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid243.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid538.8 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid593.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)153.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1175.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid432.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1093.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid391.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid414.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate517.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA432.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water51.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,3-DimethoxybenzeneCOC1=CC(OC)=CC=C11740.4Standard polar33892256
1,3-DimethoxybenzeneCOC1=CC(OC)=CC=C11137.8Standard non polar33892256
1,3-DimethoxybenzeneCOC1=CC(OC)=CC=C11168.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1,3-Dimethoxybenzene EI-B (Non-derivatized)splash10-000i-9700000000-4a1b86bad29afd7b67a92017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,3-Dimethoxybenzene CI-B (Non-derivatized)splash10-000i-0900000000-93c51a44ca90c6ed32a52017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,3-Dimethoxybenzene EI-B (Non-derivatized)splash10-000i-5900000000-e585ff8e944324a04bdf2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,3-Dimethoxybenzene EI-B (Non-derivatized)splash10-00kr-9200000000-f5988efb5ee8f220bd522017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,3-Dimethoxybenzene EI-B (Non-derivatized)splash10-000i-9700000000-4a1b86bad29afd7b67a92018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,3-Dimethoxybenzene CI-B (Non-derivatized)splash10-000i-0900000000-93c51a44ca90c6ed32a52018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,3-Dimethoxybenzene EI-B (Non-derivatized)splash10-000i-5900000000-e585ff8e944324a04bdf2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,3-Dimethoxybenzene EI-B (Non-derivatized)splash10-00kr-9200000000-f5988efb5ee8f220bd522018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,3-Dimethoxybenzene GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-4900000000-b335d069bbc4fc9616df2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,3-Dimethoxybenzene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Dimethoxybenzene 10V, Positive-QTOFsplash10-000i-0900000000-c69ac68533916b9b3e3a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Dimethoxybenzene 20V, Positive-QTOFsplash10-000i-0900000000-a8380045bb0e28a614822016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Dimethoxybenzene 40V, Positive-QTOFsplash10-0zgi-9300000000-9234807c94f4b6f24dfb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Dimethoxybenzene 10V, Negative-QTOFsplash10-000i-0900000000-740cea1037e3f6e4ecdb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Dimethoxybenzene 20V, Negative-QTOFsplash10-000i-1900000000-83d2f4a1f5cec0dc14872016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Dimethoxybenzene 40V, Negative-QTOFsplash10-0a4i-9200000000-81fb4b6a66e3695e48482016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Dimethoxybenzene 10V, Positive-QTOFsplash10-000i-0900000000-2f7832bb660fbb1dff782021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Dimethoxybenzene 20V, Positive-QTOFsplash10-01p9-3900000000-d875e66ed7b4fffb77ab2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Dimethoxybenzene 40V, Positive-QTOFsplash10-0uxr-9000000000-9a0c6dc7e5768ac1cba82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Dimethoxybenzene 10V, Negative-QTOFsplash10-000i-0900000000-08ef9d705ca98ce39abf2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Dimethoxybenzene 20V, Negative-QTOFsplash10-000i-1900000000-a3b65b8914dd0f3141612021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Dimethoxybenzene 40V, Negative-QTOFsplash10-0k96-9000000000-5c369cdef8b6b7cdcd272021-09-23Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
    • Zerihun T. Dame, ...
 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000856
KNApSAcK IDC00023939
Chemspider ID8674
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9025
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1027111
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .