Hmdb loader

Showing metabocard for 1-Methoxy-4-methylbenzene (HMDB0032076)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:47:37 UTC
Update Date2023-02-21 17:21:37 UTC
HMDB IDHMDB0032076
Secondary Accession Numbers
  • HMDB32076
Metabolite Identification
Common Name1-Methoxy-4-methylbenzene
Description1-Methoxy-4-methylbenzene, also known as 4-methoxy-toluene or 4-methyl anisole, belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. 1-Methoxy-4-methylbenzene is a camphoraceous, cedar, and cresol tasting compound. 1-methoxy-4-methylbenzene has been detected, but not quantified, in a few different foods, such as garden tomato, herbs and spices, and milk and milk products.
Structure
Data?1677000097
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032076 (1-Methoxy-4-methylbenzene)


  Mrv1652305261923512D          

  9  9  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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    0.0000    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
    0.0000    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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  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  2  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032076 (1-Methoxy-4-methylbenzene)

HMDB0032076
     RDKit          3D
1-Methoxy-4-methylbenzene
 19 19  0  0  0  0  0  0  0  0999 V2000
    3.4113    0.1964   -0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2649    0.5094   -1.0614 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9917    0.2685   -0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0934    0.5928   -1.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3981    0.3843   -0.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6637   -0.1652    0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0412   -0.3986    0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5879   -0.4936    1.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7226   -0.2835    0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3011    0.7063   -0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4948   -0.8953   -0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    0.5338    0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0763    1.0326   -2.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2161    0.6647   -1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6415    0.5514    0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0202   -0.8408    1.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5823   -1.0436   -0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7936   -0.9291    2.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5606   -0.5438    1.2840 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
  6  8  1  0
  8  9  2  0
  9  3  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  5 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
M  END
Download

3D SDF for HMDB0032076 (1-Methoxy-4-methylbenzene)


  Mrv1652305261923512D          

  9  9  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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    0.0000    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
    0.0000    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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  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  2  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032076

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O/c1-7-3-5-8(9-2)6-4-7/h3-6H,1-2H3

> <INCHI_KEY>
CHLICZRVGGXEOD-UHFFFAOYSA-N

> <FORMULA>
C8H10O

> <MOLECULAR_WEIGHT>
122.1644

> <EXACT_MASS>
122.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.956490656873633

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methoxy-4-methylbenzene

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
2.3289959396666666

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.816171826071723

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
37.562400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
P-methylanisole

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032076 (1-Methoxy-4-methylbenzene)

HMDB0032076
     RDKit          3D
1-Methoxy-4-methylbenzene
 19 19  0  0  0  0  0  0  0  0999 V2000
    3.4113    0.1964   -0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2649    0.5094   -1.0614 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9917    0.2685   -0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0934    0.5928   -1.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3981    0.3843   -0.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6637   -0.1652    0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0412   -0.3986    0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5879   -0.4936    1.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7226   -0.2835    0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3011    0.7063   -0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4948   -0.8953   -0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    0.5338    0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0763    1.0326   -2.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2161    0.6647   -1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6415    0.5514    0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0202   -0.8408    1.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5823   -1.0436   -0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7936   -0.9291    2.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5606   -0.5438    1.2840 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
  6  8  1  0
  8  9  2  0
  9  3  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  5 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
M  END
Download

PDB for HMDB0032076 (1-Methoxy-4-methylbenzene)

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  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    9                                                            
CONECT    3    5    7                                                       
CONECT    4    6    7                                                       
CONECT    5    3    8                                                       
CONECT    6    4    8                                                       
CONECT    7    1    3    4                                                  
CONECT    8    5    6    9                                                  
CONECT    9    2    8                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
Download

3D PDB for HMDB0032076 (1-Methoxy-4-methylbenzene)

COMPND    HMDB0032076
HETATM    1  C1  UNL     1       3.411   0.196  -0.292  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.265   0.509  -1.061  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.992   0.268  -0.584  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.093   0.593  -1.376  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.398   0.384  -0.974  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.664  -0.165   0.256  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.041  -0.399   0.710  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.588  -0.494   1.056  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.723  -0.283   0.650  1.00  0.00           C  
HETATM   10  H1  UNL     1       4.301   0.706  -0.713  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.495  -0.895  -0.255  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.215   0.534   0.766  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.076   1.033  -2.362  1.00  0.00           H  
HETATM   14  H5  UNL     1      -2.216   0.665  -1.652  1.00  0.00           H  
HETATM   15  H6  UNL     1      -3.642   0.551   0.788  1.00  0.00           H  
HETATM   16  H7  UNL     1      -3.020  -0.841   1.740  1.00  0.00           H  
HETATM   17  H8  UNL     1      -3.582  -1.044  -0.011  1.00  0.00           H  
HETATM   18  H9  UNL     1      -0.794  -0.929   2.030  1.00  0.00           H  
HETATM   19  H10 UNL     1       1.561  -0.544   1.284  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3
CONECT    3    4    4    9
CONECT    4    5   13
CONECT    5    6    6   14
CONECT    6    7    8
CONECT    7   15   16   17
CONECT    8    9    9   18
CONECT    9   19
END
Download

SMILES for HMDB0032076 (1-Methoxy-4-methylbenzene)

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

INCHI for HMDB0032076 (1-Methoxy-4-methylbenzene)

InChI=1S/C8H10O/c1-7-3-5-8(9-2)6-4-7/h3-6H,1-2H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
p-Methyl anisoleMeSH
4-MethoxytolueneMeSH
4-Methyl anisoleMeSH
p-Cresyl methyl etherMeSH
1-Methoxy-4-methyl-benzeneHMDB
1-Methyl-4-methoxybenzeneHMDB
4-Methoxy-tolueneHMDB
4-MethoxybenzylradicalHMDB
4-Methyl-1-methoxybenzeneHMDB
4-MethylanisoleHMDB
4-MethylmethoxybenzeneHMDB
4-Methylphenol methyl etherHMDB
FEMA 2681HMDB
Methyl 4-methylphenyl etherHMDB
Methyl P-cresolHMDB
Methyl P-cresyl etherHMDB
Methyl P-methylphenyl etherHMDB
Methyl P-tolyl etherHMDB
Methyl-para-cresolHMDB
P-Cresol methyl etherHMDB
P-MethoxytolueneHMDB
P-Methyl-anisoleHMDB
P-MethylanisolHMDB
P-MethylanisoleHMDB
P-Tolyl methyl etherHMDB
Para-cresyl methyl etherHMDB
Para-methoxytolueneHMDB
Para-methyl anisolHMDB
Para-methyl anisoleHMDB
Para-methylanisoleHMDB
Chemical FormulaC8H10O
Average Molecular Weight122.1644
Monoisotopic Molecular Weight122.073164942
IUPAC Name1-methoxy-4-methylbenzene
Traditional NameP-methylanisole
CAS Registry Number104-93-8
SMILES
COC1=CC=C(C)C=C1
InChI Identifier
InChI=1S/C8H10O/c1-7-3-5-8(9-2)6-4-7/h3-6H,1-2H3
InChI KeyCHLICZRVGGXEOD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassAnisoles
Direct ParentAnisoles
Alternative Parents
Substituents
  • Phenoxy compound
  • Methoxybenzene
  • Anisole
  • Toluene
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • 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
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-32 °CNot Available
Boiling Point175.50 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility527.1 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.66Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.55 g/LALOGPS
logP2.63ALOGPS
logP2.33ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity37.56 m³·mol⁻¹ChemAxon
Polarizability13.96 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]+126.30431661259
DarkChem[M-H]-123.44331661259
DeepCCS[M+H]+130.0930932474
DeepCCS[M-H]-126.32930932474
DeepCCS[M-2H]-163.64730932474
DeepCCS[M+Na]+138.99130932474
AllCCS[M+H]+122.132859911
AllCCS[M+H-H2O]+117.232859911
AllCCS[M+NH4]+126.732859911
AllCCS[M+Na]+128.032859911
AllCCS[M-H]-123.332859911
AllCCS[M+Na-2H]-125.332859911
AllCCS[M+HCOO]-127.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Methoxy-4-methylbenzeneCOC1=CC=C(C)C=C11434.6Standard polar33892256
1-Methoxy-4-methylbenzeneCOC1=CC=C(C)C=C11000.1Standard non polar33892256
1-Methoxy-4-methylbenzeneCOC1=CC=C(C)C=C11022.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1-Methoxy-4-methylbenzene EI-B (Non-derivatized)splash10-00b9-9200000000-ee4dedd83fa13835a8432017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Methoxy-4-methylbenzene EI-B (Non-derivatized)splash10-004i-9100000000-de0304fdf5603ff649b82017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Methoxy-4-methylbenzene EI-B (Non-derivatized)splash10-00di-7900000000-7f556bdac6b787d60bd92017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Methoxy-4-methylbenzene EI-B (Non-derivatized)splash10-00fr-9500000000-6cd98b3f34e125094a602017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Methoxy-4-methylbenzene EI-B (Non-derivatized)splash10-00fr-9700000000-8de5209fd4895b0fcbba2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Methoxy-4-methylbenzene EI-B (Non-derivatized)splash10-00fr-9700000000-abff1f2d64d82ac5a3302017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Methoxy-4-methylbenzene CI-B (Non-derivatized)splash10-00di-0900000000-089b2e084b287da511682017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Methoxy-4-methylbenzene EI-B (Non-derivatized)splash10-00di-3900000000-535daa03648438d6866f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Methoxy-4-methylbenzene EI-B (Non-derivatized)splash10-00fr-9800000000-7bf81d1ff4cffad22e152017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Methoxy-4-methylbenzene EI-B (Non-derivatized)splash10-00b9-9200000000-ee4dedd83fa13835a8432018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Methoxy-4-methylbenzene EI-B (Non-derivatized)splash10-004i-9100000000-de0304fdf5603ff649b82018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Methoxy-4-methylbenzene EI-B (Non-derivatized)splash10-00di-7900000000-7f556bdac6b787d60bd92018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Methoxy-4-methylbenzene EI-B (Non-derivatized)splash10-00fr-9500000000-6cd98b3f34e125094a602018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Methoxy-4-methylbenzene EI-B (Non-derivatized)splash10-00fr-9700000000-8de5209fd4895b0fcbba2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Methoxy-4-methylbenzene EI-B (Non-derivatized)splash10-00fr-9700000000-abff1f2d64d82ac5a3302018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Methoxy-4-methylbenzene CI-B (Non-derivatized)splash10-00di-0900000000-089b2e084b287da511682018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Methoxy-4-methylbenzene EI-B (Non-derivatized)splash10-00di-3900000000-535daa03648438d6866f2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Methoxy-4-methylbenzene EI-B (Non-derivatized)splash10-00fr-9800000000-7bf81d1ff4cffad22e152018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methoxy-4-methylbenzene GC-MS (Non-derivatized) - 70eV, Positivesplash10-05i0-8900000000-1132eb728b6beaeddba52017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methoxy-4-methylbenzene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-00di-6900000000-55ea06f3dfae9a464cc52015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-4-methylbenzene 10V, Positive-QTOFsplash10-00di-0900000000-bc3dbc6db18d4c52470c2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-4-methylbenzene 20V, Positive-QTOFsplash10-00di-1900000000-4dbdc2091fa6469314a82016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-4-methylbenzene 40V, Positive-QTOFsplash10-0kvo-9200000000-7d3c7e825566739b45882016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-4-methylbenzene 10V, Negative-QTOFsplash10-00di-0900000000-471f4be6c6e4c34958852016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-4-methylbenzene 20V, Negative-QTOFsplash10-00di-0900000000-4b2cfd5a48f2353314532016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-4-methylbenzene 40V, Negative-QTOFsplash10-0a4i-9700000000-0dfbfb93dfe6b9b27fee2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-4-methylbenzene 10V, Positive-QTOFsplash10-00di-2900000000-930335b847d4ca78fb852021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-4-methylbenzene 20V, Positive-QTOFsplash10-00r7-9200000000-7b275c3dac41beb82f1c2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-4-methylbenzene 40V, Positive-QTOFsplash10-0fbc-9000000000-3c0bdb5bbd38b209b0bb2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-4-methylbenzene 10V, Negative-QTOFsplash10-00di-0900000000-99acd0a74fdc923b28382021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-4-methylbenzene 20V, Negative-QTOFsplash10-00dl-5900000000-7955bdb884812b8fa0e32021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-4-methylbenzene 40V, Negative-QTOFsplash10-052f-9200000000-47a5c3c3a0d00b85f4242021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView

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+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative colitis		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Crohn's disease 		details
Associated Disorders and Diseases
Disease References
Ulcerative colitis
  1. De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]
Crohn's disease
  1. De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008791
KNApSAcK IDC00056042
Chemspider ID13865438
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7731
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1003932
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.. .