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Showing metabocard for 4-Ethyl-1,2-dimethoxybenzene (HMDB0040176)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:43:07 UTC
Update Date2023-02-21 17:27:49 UTC
HMDB IDHMDB0040176
Secondary Accession Numbers
  • HMDB40176
Metabolite Identification
Common Name4-Ethyl-1,2-dimethoxybenzene
Description4-Ethyl-1,2-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. 4-Ethyl-1,2-dimethoxybenzene is an earthy and musty tasting compound. 4-Ethyl-1,2-dimethoxybenzene has been detected, but not quantified in, several different foods, such as arabica coffees (Coffea arabica), red tea, robusta coffees (Coffea canephora), teas (Camellia sinensis), and black tea. This could make 4-ethyl-1,2-dimethoxybenzene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-Ethyl-1,2-dimethoxybenzene.
Structure
Data?1677000469
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040176 (4-Ethyl-1,2-dimethoxybenzene)


  Mrv0541 05061311402D          

 12 12  0  0  0  0            999 V2000
    0.0000   -1.6500    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
   -0.7145    2.0625    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
    1.4289    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    0.0000    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    0.8250    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
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  2  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  2  1  0  0  0  0
 11  9  1  0  0  0  0
 12  3  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040176 (4-Ethyl-1,2-dimethoxybenzene)

HMDB0040176
     RDKit          3D
4-Ethyl-1,2-dimethoxybenzene
 26 26  0  0  0  0  0  0  0  0999 V2000
    3.4720    0.0577   -0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6004    0.3429    0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011   -0.0492    0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003   -1.3010    0.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136   -1.5935    0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4645   -0.6609    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7891   -0.8950   -0.3136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3491   -2.1730   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9567    0.5966   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7596    1.5741   -0.7890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2239    2.8446   -1.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545    0.8883    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3049    0.7811   -0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.1254   -1.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8549   -0.9922   -0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9412   -0.2736    1.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6067    1.4304    1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3360   -2.0547    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0266   -2.5720    0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5564   -2.3513    1.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6566   -2.9907   -0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2826   -2.3256   -0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0004    3.4557   -1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0179    3.4087   -0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2840    2.8432   -1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510    1.8842   -0.1289 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  1  0
 10 11  1  0
  9 12  2  0
 12  3  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  4 18  1  0
  5 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
 11 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
M  END
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3D SDF for HMDB0040176 (4-Ethyl-1,2-dimethoxybenzene)


  Mrv0541 05061311402D          

 12 12  0  0  0  0            999 V2000
    0.0000   -1.6500    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
   -0.7145    2.0625    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
    1.4289    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    0.0000    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    0.8250    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
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  2  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  2  1  0  0  0  0
 11  9  1  0  0  0  0
 12  3  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040176

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=CC(OC)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O2/c1-4-8-5-6-9(11-2)10(7-8)12-3/h5-7H,4H2,1-3H3

> <INCHI_KEY>
NEBQMYHKOREVAL-UHFFFAOYSA-N

> <FORMULA>
C10H14O2

> <MOLECULAR_WEIGHT>
166.217

> <EXACT_MASS>
166.099379692

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.81099451764418

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-ethyl-1,2-dimethoxybenzene

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
2.6158933389999994

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.58760211196721

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
48.6266

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-ethyl-1,2-dimethoxybenzene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0040176 (4-Ethyl-1,2-dimethoxybenzene)

HMDB0040176
     RDKit          3D
4-Ethyl-1,2-dimethoxybenzene
 26 26  0  0  0  0  0  0  0  0999 V2000
    3.4720    0.0577   -0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6004    0.3429    0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011   -0.0492    0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003   -1.3010    0.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136   -1.5935    0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4645   -0.6609    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7891   -0.8950   -0.3136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3491   -2.1730   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9567    0.5966   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7596    1.5741   -0.7890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2239    2.8446   -1.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545    0.8883    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3049    0.7811   -0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.1254   -1.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8549   -0.9922   -0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9412   -0.2736    1.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6067    1.4304    1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3360   -2.0547    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0266   -2.5720    0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5564   -2.3513    1.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6566   -2.9907   -0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2826   -2.3256   -0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0004    3.4557   -1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0179    3.4087   -0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2840    2.8432   -1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510    1.8842   -0.1289 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  1  0
 10 11  1  0
  9 12  2  0
 12  3  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  4 18  1  0
  5 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
 11 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
M  END
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PDB for HMDB0040176 (4-Ethyl-1,2-dimethoxybenzene)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.000  -3.080   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      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4    1    8                                                       
CONECT    5    6    8                                                       
CONECT    6    5    9                                                       
CONECT    7    8   10                                                       
CONECT    8    4    5    7                                                  
CONECT    9    6   10   11                                                  
CONECT   10    7    9   12                                                  
CONECT   11    2    9                                                       
CONECT   12    3   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0040176 (4-Ethyl-1,2-dimethoxybenzene)

COMPND    HMDB0040176
HETATM    1  C1  UNL     1       3.472   0.058  -0.291  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.600   0.343   0.921  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.201  -0.049   0.623  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.700  -1.301   0.870  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.614  -1.593   0.566  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.465  -0.661   0.012  1.00  0.00           C  
HETATM    7  O1  UNL     1      -2.789  -0.895  -0.314  1.00  0.00           O  
HETATM    8  C7  UNL     1      -3.349  -2.173  -0.076  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.957   0.597  -0.235  1.00  0.00           C  
HETATM   10  O2  UNL     1      -1.760   1.574  -0.789  1.00  0.00           O  
HETATM   11  C9  UNL     1      -1.224   2.845  -1.032  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.355   0.888   0.069  1.00  0.00           C  
HETATM   13  H1  UNL     1       4.305   0.781  -0.391  1.00  0.00           H  
HETATM   14  H2  UNL     1       2.858   0.125  -1.214  1.00  0.00           H  
HETATM   15  H3  UNL     1       3.855  -0.992  -0.254  1.00  0.00           H  
HETATM   16  H4  UNL     1       2.941  -0.274   1.775  1.00  0.00           H  
HETATM   17  H5  UNL     1       2.607   1.430   1.149  1.00  0.00           H  
HETATM   18  H6  UNL     1       1.336  -2.055   1.303  1.00  0.00           H  
HETATM   19  H7  UNL     1      -1.027  -2.572   0.753  1.00  0.00           H  
HETATM   20  H8  UNL     1      -3.556  -2.351   1.001  1.00  0.00           H  
HETATM   21  H9  UNL     1      -2.657  -2.991  -0.408  1.00  0.00           H  
HETATM   22  H10 UNL     1      -4.283  -2.326  -0.659  1.00  0.00           H  
HETATM   23  H11 UNL     1      -2.000   3.456  -1.570  1.00  0.00           H  
HETATM   24  H12 UNL     1      -1.018   3.409  -0.078  1.00  0.00           H  
HETATM   25  H13 UNL     1      -0.284   2.843  -1.603  1.00  0.00           H  
HETATM   26  H14 UNL     1       0.751   1.884  -0.129  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4    4   12
CONECT    4    5   18
CONECT    5    6    6   19
CONECT    6    7    9
CONECT    7    8
CONECT    8   20   21   22
CONECT    9   10   12   12
CONECT   10   11
CONECT   11   23   24   25
CONECT   12   26
END
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SMILES for HMDB0040176 (4-Ethyl-1,2-dimethoxybenzene)

CCC1=CC(OC)=C(OC)C=C1
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INCHI for HMDB0040176 (4-Ethyl-1,2-dimethoxybenzene)

InChI=1S/C10H14O2/c1-4-8-5-6-9(11-2)10(7-8)12-3/h5-7H,4H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,2-Dimethoxy-4-ethyl-benzeneHMDB
1,2-Dimethoxy-4-ethylbenzeneHMDB
3,4-DimethoxyphenylethaneHMDB
4-Ethyl-1,2-dimethoxy-benzeneHMDB
4-Ethyl-2-methoxyanisoleHMDB
4-EthylveratroleHMDB
Chemical FormulaC10H14O2
Average Molecular Weight166.217
Monoisotopic Molecular Weight166.099379692
IUPAC Name4-ethyl-1,2-dimethoxybenzene
Traditional Name4-ethyl-1,2-dimethoxybenzene
CAS Registry Number5888-51-7
SMILES
CCC1=CC(OC)=C(OC)C=C1
InChI Identifier
InChI=1S/C10H14O2/c1-4-8-5-6-9(11-2)10(7-8)12-3/h5-7H,4H2,1-3H3
InChI KeyNEBQMYHKOREVAL-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
  • O-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
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point226.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility331.9 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.685 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.29 g/LALOGPS
logP3.16ALOGPS
logP2.62ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity48.63 m³·mol⁻¹ChemAxon
Polarizability18.81 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+137.75231661259
DarkChem[M-H]-135.83331661259
DeepCCS[M+H]+139.32130932474
DeepCCS[M-H]-135.49430932474
DeepCCS[M-2H]-173.07330932474
DeepCCS[M+Na]+148.61130932474
AllCCS[M+H]+135.532859911
AllCCS[M+H-H2O]+131.032859911
AllCCS[M+NH4]+139.632859911
AllCCS[M+Na]+140.832859911
AllCCS[M-H]-137.732859911
AllCCS[M+Na-2H]-138.932859911
AllCCS[M+HCOO]-140.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Ethyl-1,2-dimethoxybenzeneCCC1=CC(OC)=C(OC)C=C11920.0Standard polar33892256
4-Ethyl-1,2-dimethoxybenzeneCCC1=CC(OC)=C(OC)C=C11292.4Standard non polar33892256
4-Ethyl-1,2-dimethoxybenzeneCCC1=CC(OC)=C(OC)C=C11334.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Ethyl-1,2-dimethoxybenzene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0uki-1900000000-089d9fe76436d8bc9df42017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Ethyl-1,2-dimethoxybenzene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Ethyl-1,2-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 - 4-Ethyl-1,2-dimethoxybenzene 10V, Positive-QTOFsplash10-014i-0900000000-dd076b71ffac74766a302015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-1,2-dimethoxybenzene 20V, Positive-QTOFsplash10-014i-1900000000-02dc1f38d78353093e612015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-1,2-dimethoxybenzene 40V, Positive-QTOFsplash10-0ufr-9400000000-e8618a9ec585356cf2ab2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-1,2-dimethoxybenzene 10V, Negative-QTOFsplash10-014i-0900000000-9f72473983e8b291b75a2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-1,2-dimethoxybenzene 20V, Negative-QTOFsplash10-014i-0900000000-09f790d21b77452c6eba2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-1,2-dimethoxybenzene 40V, Negative-QTOFsplash10-0aor-7900000000-a9d9442191a3510323352015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-1,2-dimethoxybenzene 10V, Negative-QTOFsplash10-014i-0900000000-349584a3f625d5b5807f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-1,2-dimethoxybenzene 20V, Negative-QTOFsplash10-00lr-0900000000-9e7e71a52b93cebf95da2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-1,2-dimethoxybenzene 40V, Negative-QTOFsplash10-00kf-9200000000-5b762b52bd257b2290c72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-1,2-dimethoxybenzene 10V, Positive-QTOFsplash10-014i-0900000000-2691e36dca194564dc062021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-1,2-dimethoxybenzene 20V, Positive-QTOFsplash10-014i-1900000000-c58e1ce256e3644103272021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-1,2-dimethoxybenzene 40V, Positive-QTOFsplash10-004i-9100000000-ad4d7e6ad9be2b4c51112021-09-24Wishart 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+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB019888
KNApSAcK IDNot Available
Chemspider ID72247
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound79990
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1501791
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.. .