Hmdb loader
Survey
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.

Showing metabocard for 1,4-Dimethoxybenzene (HMDB0029671)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:56 UTC
Update Date2023-02-21 17:19:00 UTC
HMDB IDHMDB0029671
Secondary Accession Numbers
  • HMDB29671
Metabolite Identification
Common Name1,4-Dimethoxybenzene
Description1,4-Dimethoxybenzene 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. 1,4-Dimethoxybenzene is a sweet, bitter, and fennel tasting compound. 1,4-Dimethoxybenzene is found, on average, in the highest concentration within peppermints (Mentha X piperita). This could make 1,4-dimethoxybenzene a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 1,4-Dimethoxybenzene.
Structure
Data?1676999940
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029671 (1,4-Dimethoxybenzene)


  Mrv1652304272018462D          

 10 10  0  0  0  0            999 V2000
    1.6500    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0029671 (1,4-Dimethoxybenzene)

HMDB0029671
     RDKit          3D
1,4-Dimethoxybenzene
 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.6012    0.1499    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6513   -0.8221    0.0535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2896   -0.6443    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7347    0.5885    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6397    0.6996    0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4353   -0.3908   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317   -0.2503   -0.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4616    0.9692    0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908   -1.6285   -0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4851   -1.7321   -0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4843   -0.3729    0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0197    0.6464   -0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3012    0.9277    1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3847    1.4141    0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0669    1.6837    0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5474    0.7495    0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    1.6802   -0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0383    1.5105    1.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5407   -2.4633   -0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9020   -2.7149   -0.4931 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
  6  9  1  0
  9 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
  8 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
M  END
Download

3D SDF for HMDB0029671 (1,4-Dimethoxybenzene)


  Mrv1652304272018462D          

 10 10  0  0  0  0            999 V2000
    1.6500    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029671

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
OHBQPCCCRFSCAX-UHFFFAOYSA-N

> <FORMULA>
C8H10O2

> <MOLECULAR_WEIGHT>
138.1638

> <EXACT_MASS>
138.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.83439491702344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4-dimethoxybenzene

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
1.657903284666667

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.509939179237655

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
38.98440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-dimethoxybenzene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0029671 (1,4-Dimethoxybenzene)

HMDB0029671
     RDKit          3D
1,4-Dimethoxybenzene
 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.6012    0.1499    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6513   -0.8221    0.0535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2896   -0.6443    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7347    0.5885    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6397    0.6996    0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4353   -0.3908   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317   -0.2503   -0.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4616    0.9692    0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908   -1.6285   -0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4851   -1.7321   -0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4843   -0.3729    0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0197    0.6464   -0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3012    0.9277    1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3847    1.4141    0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0669    1.6837    0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5474    0.7495    0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    1.6802   -0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0383    1.5105    1.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5407   -2.4633   -0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9020   -2.7149   -0.4931 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
  6  9  1  0
  9 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
  8 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
M  END
Download

PDB for HMDB0029671 (1,4-Dimethoxybenzene)

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0       3.080   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.770   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.540   2.667   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.540  -2.667   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3    5    7                                                       
CONECT    4    6    7                                                       
CONECT    5    3    8                                                       
CONECT    6    4    8                                                       
CONECT    7    3    4    9                                                  
CONECT    8    5    6   10                                                  
CONECT    9    1    7                                                       
CONECT   10    2    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
Download

3D PDB for HMDB0029671 (1,4-Dimethoxybenzene)

COMPND    HMDB0029671
HETATM    1  C1  UNL     1      -3.601   0.150   0.337  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.651  -0.822   0.054  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.290  -0.644   0.030  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.735   0.589   0.302  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.640   0.700   0.262  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.435  -0.391  -0.043  1.00  0.00           C  
HETATM    7  O2  UNL     1       2.832  -0.250  -0.077  1.00  0.00           O  
HETATM    8  C6  UNL     1       3.462   0.969   0.188  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.891  -1.629  -0.317  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.485  -1.732  -0.275  1.00  0.00           C  
HETATM   11  H1  UNL     1      -4.484  -0.373   0.808  1.00  0.00           H  
HETATM   12  H2  UNL     1      -4.020   0.646  -0.573  1.00  0.00           H  
HETATM   13  H3  UNL     1      -3.301   0.928   1.037  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.385   1.414   0.535  1.00  0.00           H  
HETATM   15  H5  UNL     1       1.067   1.684   0.480  1.00  0.00           H  
HETATM   16  H6  UNL     1       4.547   0.749   0.366  1.00  0.00           H  
HETATM   17  H7  UNL     1       3.401   1.680  -0.683  1.00  0.00           H  
HETATM   18  H8  UNL     1       3.038   1.511   1.062  1.00  0.00           H  
HETATM   19  H9  UNL     1       1.541  -2.463  -0.552  1.00  0.00           H  
HETATM   20  H10 UNL     1      -0.902  -2.715  -0.493  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    9
CONECT    7    8
CONECT    8   16   17   18
CONECT    9   10   10   19
CONECT   10   20
END
Download

SMILES for HMDB0029671 (1,4-Dimethoxybenzene)

COC1=CC=C(OC)C=C1
Download

INCHI for HMDB0029671 (1,4-Dimethoxybenzene)

InChI=1S/C8H10O2/c1-9-7-3-5-8(10-2)6-4-7/h3-6H,1-2H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
14-DimethoxybenzeneChEMBL, HMDB
1, 3-Bis(hydroxymethyl)-2-benzimidazolinoneHMDB
1,3-Bis(hydroxymethyl)-2-benzimidazolinoneHMDB
1,4-Dimethoxy benzeneHMDB
1,4-Dimethoxy-benzeneHMDB
1,4-DimethoxybenzolHMDB
4-MethoxyanisoleHMDB
4-Methoxyphenol, methyl etherHMDB
Dimethyl ether hydroquinoneHMDB
Dimethyl hydroquinoneHMDB
Dimethylether hydrochinonuHMDB
DimethylhydroquinoneHMDB
Dimethylhydroquinone etherHMDB
DimethylolbenzimidazolonHMDB
DMBHMDB
Hydroquinone dimethyl etherHMDB
Hydroquinone, dimethyl etherHMDB
Methyl P-methoxyphenyl etherHMDB
P-Dimethoxy-benzeneHMDB
P-DimethoxybenzeneHMDB
P-Methoxy-anisoleHMDB
P-MethoxyanisoleHMDB
Quinol dimethyl etherHMDB
Para-dimethoxybenzeneMeSH, HMDB
Chemical FormulaC8H10O2
Average Molecular Weight138.1638
Monoisotopic Molecular Weight138.068079564
IUPAC Name1,4-dimethoxybenzene
Traditional Name1,4-dimethoxybenzene
CAS Registry Number150-78-7
SMILES
COC1=CC=C(OC)C=C1
InChI Identifier
InChI=1S/C8H10O2/c1-9-7-3-5-8(10-2)6-4-7/h3-6H,1-2H3
InChI KeyOHBQPCCCRFSCAX-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
  • P-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
Role
Industrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point55 - 56 °CNot Available
Boiling Point210.00 to 213.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1543 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.04Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.23 g/LALOGPS
logP2.05ALOGPS
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
Polarizability14.83 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]+130.30831661259
DarkChem[M-H]-128.29231661259
DeepCCS[M+H]+130.3530932474
DeepCCS[M-H]-126.5430932474
DeepCCS[M-2H]-163.89330932474
DeepCCS[M+Na]+139.22730932474
AllCCS[M+H]+128.532859911
AllCCS[M+H-H2O]+123.832859911
AllCCS[M+NH4]+132.832859911
AllCCS[M+Na]+134.132859911
AllCCS[M-H]-128.532859911
AllCCS[M+Na-2H]-130.232859911
AllCCS[M+HCOO]-132.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,4-DimethoxybenzeneCOC1=CC=C(OC)C=C11750.8Standard polar33892256
1,4-DimethoxybenzeneCOC1=CC=C(OC)C=C11141.1Standard non polar33892256
1,4-DimethoxybenzeneCOC1=CC=C(OC)C=C11167.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1,4-Dimethoxybenzene EI-B (Non-derivatized)splash10-00dr-3900000000-83320534feed23b076572017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,4-Dimethoxybenzene EI-B (Non-derivatized)splash10-00dr-9800000000-f7ee9b9c0cbc026ac7d92017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,4-Dimethoxybenzene EI-B (Non-derivatized)splash10-0079-0900000000-d37b2ca3e560908cc6022017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,4-Dimethoxybenzene EI-B (Non-derivatized)splash10-00dr-7900000000-0d29222a67c465237ce22017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,4-Dimethoxybenzene EI-B (Non-derivatized)splash10-00dr-7900000000-0d29222a67c465237ce22017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,4-Dimethoxybenzene EI-B (Non-derivatized)splash10-0079-5900000000-acbf1612453243f711e32017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,4-Dimethoxybenzene EI-B (Non-derivatized)splash10-00dr-9400000000-1cbab0524dd620c923352017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,4-Dimethoxybenzene EI-B (Non-derivatized)splash10-00dr-3900000000-83320534feed23b076572018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,4-Dimethoxybenzene EI-B (Non-derivatized)splash10-00dr-9800000000-f7ee9b9c0cbc026ac7d92018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,4-Dimethoxybenzene EI-B (Non-derivatized)splash10-0079-0900000000-d37b2ca3e560908cc6022018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,4-Dimethoxybenzene EI-B (Non-derivatized)splash10-00dr-7900000000-0d29222a67c465237ce22018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,4-Dimethoxybenzene EI-B (Non-derivatized)splash10-00dr-7900000000-0d29222a67c465237ce22018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,4-Dimethoxybenzene EI-B (Non-derivatized)splash10-0079-5900000000-acbf1612453243f711e32018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,4-Dimethoxybenzene EI-B (Non-derivatized)splash10-00dr-9400000000-1cbab0524dd620c923352018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,4-Dimethoxybenzene GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-3900000000-3b2e9d7e8452b0a3d8ba2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,4-Dimethoxybenzene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,4-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 - 1,4-Dimethoxybenzene 10V, Positive-QTOFsplash10-000i-0900000000-20aae7ad5b5ec6c7956f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dimethoxybenzene 20V, Positive-QTOFsplash10-000i-0900000000-461cb2ee91a194ee4b3a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dimethoxybenzene 40V, Positive-QTOFsplash10-0pc9-8900000000-cd4aecf5573c330cb2d52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dimethoxybenzene 10V, Negative-QTOFsplash10-000i-0900000000-64595b22b622b7640bca2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dimethoxybenzene 20V, Negative-QTOFsplash10-000i-0900000000-0a77422bf12a6c3ece0b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dimethoxybenzene 40V, Negative-QTOFsplash10-0a4i-9700000000-237cdb6b19bd96847e4e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dimethoxybenzene 10V, Positive-QTOFsplash10-000i-0900000000-2f7832bb660fbb1dff782021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dimethoxybenzene 20V, Positive-QTOFsplash10-000i-2900000000-ddd925926a9c5068b4c72021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dimethoxybenzene 40V, Positive-QTOFsplash10-0wmi-9000000000-0f93a76ebcde785473672021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dimethoxybenzene 10V, Negative-QTOFsplash10-000i-0900000000-08ef9d705ca98ce39abf2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dimethoxybenzene 20V, Negative-QTOFsplash10-000i-2900000000-cbbf74f96a0823d0a9482021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dimethoxybenzene 40V, Negative-QTOFsplash10-004i-9000000000-f38e0a417b35f6456df32021-09-25Wishart 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 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 IDFDB000855
KNApSAcK IDC00036386
Chemspider ID21105878
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1,4-Dimethoxybenzene
METLIN IDNot Available
PubChem Compound9016
PDB IDNot Available
ChEBI ID1167379
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1004451
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.. .