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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:58:40 UTC

Update Date

2023-02-21 17:26:59 UTC

HMDB ID

HMDB0039496

Secondary Accession Numbers

HMDB39496

Metabolite Identification

Common Name

2-Ethoxy-1-methoxy-4-(1-propenyl)benzene

Description

2-Ethoxy-1-methoxy-4-(1-propenyl)benzene belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. 2-Ethoxy-1-methoxy-4-(1-propenyl)benzene has been detected, but not quantified in, several different foods, such as green tea, herbs and spices, herbal tea, black tea, and red tea. This could make 2-ethoxy-1-methoxy-4-(1-propenyl)benzene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Ethoxy-1-methoxy-4-(1-propenyl)benzene.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0039496
     RDKit          3D
2-Ethoxy-1-methoxy-4-(1-propenyl)benzene
 30 30  0  0  0  0  0  0  0  0999 V2000
    2.9163    2.2265   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4318    1.3325    0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8947    0.2362    1.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6453   -0.2882    0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3934   -1.6167    1.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232   -2.2506    0.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7363   -1.5788    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9296   -2.2061   -0.1450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1612   -3.5448    0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5788   -0.2520   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4563    0.4246   -0.9085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3101    1.1266   -1.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8205    2.4168   -0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6598    0.3285    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8427    2.8308   -0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6314    1.7421   -1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2357    2.9833    0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4066    1.6190    1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4753   -0.2887    2.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1307   -2.1818    1.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0212   -3.2805    1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1646   -3.8256   -0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3729   -4.1640   -0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1057   -3.5490    1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2514    0.6407   -1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8516    1.5111   -2.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3479    2.2228    0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5446    2.8531   -1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022    3.1622   -0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7255    1.3701   -0.1908 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10 14  2  0
 14  4  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  5 20  1  0
  6 21  1  0
  9 22  1  0
  9 23  1  0
  9 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
M  END


  Mrv0541 02241216022D          

 14 14  0  0  0  0            999 V2000
    0.7147    1.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    1.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147   -0.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4283   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282   -1.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039496

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC1=C(OC)C=CC(\C=C/C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H16O2/c1-4-6-10-7-8-11(13-3)12(9-10)14-5-2/h4,6-9H,5H2,1-3H3/b6-4-

> <INCHI_KEY>
MEZOHEWMHLQBII-XQRVVYSFSA-N

> <FORMULA>
C12H16O2

> <MOLECULAR_WEIGHT>
192.2542

> <EXACT_MASS>
192.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.168816585336707

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-ethoxy-1-methoxy-4-[(1Z)-prop-1-en-1-yl]benzene

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
3.138048302

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.598980318578945

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
59.092800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethoxy-1-methoxy-4-[(1Z)-prop-1-en-1-yl]benzene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0039496
     RDKit          3D
2-Ethoxy-1-methoxy-4-(1-propenyl)benzene
 30 30  0  0  0  0  0  0  0  0999 V2000
    2.9163    2.2265   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4318    1.3325    0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8947    0.2362    1.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6453   -0.2882    0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3934   -1.6167    1.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232   -2.2506    0.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7363   -1.5788    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9296   -2.2061   -0.1450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1612   -3.5448    0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5788   -0.2520   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4563    0.4246   -0.9085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3101    1.1266   -1.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8205    2.4168   -0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6598    0.3285    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8427    2.8308   -0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6314    1.7421   -1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2357    2.9833    0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4066    1.6190    1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4753   -0.2887    2.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1307   -2.1818    1.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0212   -3.2805    1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1646   -3.8256   -0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3729   -4.1640   -0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1057   -3.5490    1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2514    0.6407   -1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8516    1.5111   -2.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3479    2.2228    0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5446    2.8531   -1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022    3.1622   -0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7255    1.3701   -0.1908 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10 14  2  0
 14  4  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  5 20  1  0
  6 21  1  0
  9 22  1  0
  9 23  1  0
  9 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
M  END

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  C   UNK     0       1.334   3.464   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334   1.925   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.000   1.155   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.332   1.925   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.666   1.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.666  -0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.332  -1.155   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.000  -0.385   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334  -1.155   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.666  -0.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.000  -1.155   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.000  -1.155   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.000  -2.694   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.666  -3.464   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    3    7    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    6   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0039496
HETATM    1  C1  UNL     1       2.916   2.226  -0.227  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.432   1.332   0.799  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.895   0.236   1.259  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.645  -0.288   0.812  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.393  -1.617   1.193  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.223  -2.251   0.882  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.736  -1.579   0.180  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.930  -2.206  -0.145  1.00  0.00           O  
HETATM    9  C8  UNL     1      -2.161  -3.545   0.248  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.579  -0.252  -0.243  1.00  0.00           C  
HETATM   11  O2  UNL     1      -1.456   0.425  -0.909  1.00  0.00           O  
HETATM   12  C10 UNL     1      -2.310   1.127  -1.572  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.820   2.417  -0.923  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.660   0.328   0.121  1.00  0.00           C  
HETATM   15  H1  UNL     1       3.843   2.831  -0.575  1.00  0.00           H  
HETATM   16  H2  UNL     1       2.631   1.742  -1.191  1.00  0.00           H  
HETATM   17  H3  UNL     1       2.236   2.983   0.158  1.00  0.00           H  
HETATM   18  H4  UNL     1       4.407   1.619   1.256  1.00  0.00           H  
HETATM   19  H5  UNL     1       3.475  -0.289   2.055  1.00  0.00           H  
HETATM   20  H6  UNL     1       2.131  -2.182   1.750  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.021  -3.280   1.171  1.00  0.00           H  
HETATM   22  H8  UNL     1      -3.165  -3.826  -0.116  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.373  -4.164  -0.197  1.00  0.00           H  
HETATM   24  H10 UNL     1      -2.106  -3.549   1.369  1.00  0.00           H  
HETATM   25  H11 UNL     1      -3.251   0.641  -1.959  1.00  0.00           H  
HETATM   26  H12 UNL     1      -1.852   1.511  -2.550  1.00  0.00           H  
HETATM   27  H13 UNL     1      -3.348   2.223   0.012  1.00  0.00           H  
HETATM   28  H14 UNL     1      -3.545   2.853  -1.644  1.00  0.00           H  
HETATM   29  H15 UNL     1      -2.002   3.162  -0.822  1.00  0.00           H  
HETATM   30  H16 UNL     1       0.725   1.370  -0.191  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3   18
CONECT    3    4   19
CONECT    4    5    5   14
CONECT    5    6   20
CONECT    6    7    7   21
CONECT    7    8   10
CONECT    8    9
CONECT    9   22   23   24
CONECT   10   11   14   14
CONECT   11   12
CONECT   12   13   25   26
CONECT   13   27   28   29
CONECT   14   30
END

HMDB0039496
     RDKit          3D
2-Ethoxy-1-methoxy-4-(1-propenyl)benzene
 30 30  0  0  0  0  0  0  0  0999 V2000
    2.9163    2.2265   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4318    1.3325    0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8947    0.2362    1.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6453   -0.2882    0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3934   -1.6167    1.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232   -2.2506    0.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7363   -1.5788    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9296   -2.2061   -0.1450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1612   -3.5448    0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5788   -0.2520   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4563    0.4246   -0.9085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3101    1.1266   -1.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8205    2.4168   -0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6598    0.3285    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8427    2.8308   -0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6314    1.7421   -1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2357    2.9833    0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4066    1.6190    1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4753   -0.2887    2.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1307   -2.1818    1.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0212   -3.2805    1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1646   -3.8256   -0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3729   -4.1640   -0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1057   -3.5490    1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2514    0.6407   -1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8516    1.5111   -2.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3479    2.2228    0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5446    2.8531   -1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022    3.1622   -0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7255    1.3701   -0.1908 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10 14  2  0
 14  4  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  5 20  1  0
  6 21  1  0
  9 22  1  0
  9 23  1  0
  9 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Ethoxy-1-methoxy-4-(1-propenyl)benzene, 9ci	HMDB
Isochavibetol ethyl ether	HMDB

Chemical Formula

C₁₂H₁₆O₂

Average Molecular Weight

192.2542

Monoisotopic Molecular Weight

192.115029756

IUPAC Name

2-ethoxy-1-methoxy-4-[(1Z)-prop-1-en-1-yl]benzene

Traditional Name

2-ethoxy-1-methoxy-4-[(1Z)-prop-1-en-1-yl]benzene

CAS Registry Number

92-42-2

SMILES

CCOC1=C(OC)C=CC(\C=C/C)=C1

InChI Identifier

InChI=1S/C12H16O2/c1-4-6-10-7-8-11(13-3)12(9-10)14-5-2/h4,6-9H,5H2,1-3H3/b6-4-

InChI Key

MEZOHEWMHLQBII-XQRVVYSFSA-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.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenoxy compound
Methoxybenzene
Styrene
Anisole
Alkyl aryl ether
Monocyclic benzene moiety
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0039496)
Cell membrane (HMDB: HMDB0039496)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039496)

Source

Exogenous

Food

Food (HMDB: HMDB0039496)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0039496)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039496)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	54.88 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.073 g/L	ALOGPS
logP	3.94	ALOGPS
logP	3.14	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	59.09 m³·mol⁻¹	ChemAxon
Polarizability	22.17 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	144.825	31661259
DarkChem	[M-H]-	144.025	31661259
DeepCCS	[M+H]+	145.763	30932474
DeepCCS	[M-H]-	143.114	30932474
DeepCCS	[M-2H]-	178.774	30932474
DeepCCS	[M+Na]+	154.138	30932474
AllCCS	[M+H]+	141.4	32859911
AllCCS	[M+H-H2O]+	137.2	32859911
AllCCS	[M+NH4]+	145.4	32859911
AllCCS	[M+Na]+	146.5	32859911
AllCCS	[M-H]-	145.2	32859911
AllCCS	[M+Na-2H]-	145.9	32859911
AllCCS	[M+HCOO]-	146.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Ethoxy-1-methoxy-4-(1-propenyl)benzene	CCOC1=C(OC)C=CC(\C=C/C)=C1	2233.9	Standard polar	33892256
2-Ethoxy-1-methoxy-4-(1-propenyl)benzene	CCOC1=C(OC)C=CC(\C=C/C)=C1	1506.6	Standard non polar	33892256
2-Ethoxy-1-methoxy-4-(1-propenyl)benzene	CCOC1=C(OC)C=CC(\C=C/C)=C1	1529.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Ethoxy-1-methoxy-4-(1-propenyl)benzene GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-0900000000-19c6590301735d89d798	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Ethoxy-1-methoxy-4-(1-propenyl)benzene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Ethoxy-1-methoxy-4-(1-propenyl)benzene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethoxy-1-methoxy-4-(1-propenyl)benzene 10V, Positive-QTOF	splash10-0006-0900000000-73e1aad9cd65599f7184	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethoxy-1-methoxy-4-(1-propenyl)benzene 20V, Positive-QTOF	splash10-0006-1900000000-3c05da2ddc1df67b28a2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethoxy-1-methoxy-4-(1-propenyl)benzene 40V, Positive-QTOF	splash10-0fxy-5900000000-cacec9e7dfab4fdb6f54	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethoxy-1-methoxy-4-(1-propenyl)benzene 10V, Negative-QTOF	splash10-0006-0900000000-b737de8600c197d0463c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethoxy-1-methoxy-4-(1-propenyl)benzene 20V, Negative-QTOF	splash10-01oy-0900000000-15ded46675b6a25d32a0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethoxy-1-methoxy-4-(1-propenyl)benzene 40V, Negative-QTOF	splash10-0002-2900000000-8934259ba54a96a608ee	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethoxy-1-methoxy-4-(1-propenyl)benzene 10V, Positive-QTOF	splash10-0006-0900000000-c154efc2b92b219524c0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethoxy-1-methoxy-4-(1-propenyl)benzene 20V, Positive-QTOF	splash10-0006-0900000000-151575f94e8ae89eddf3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethoxy-1-methoxy-4-(1-propenyl)benzene 40V, Positive-QTOF	splash10-002g-6900000000-076ee5a3d49cefc670f7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethoxy-1-methoxy-4-(1-propenyl)benzene 10V, Negative-QTOF	splash10-0006-0900000000-1d72f491e1c86d72f578	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethoxy-1-methoxy-4-(1-propenyl)benzene 20V, Negative-QTOF	splash10-03ed-0900000000-99c1cfe32697a54f1bfe	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethoxy-1-methoxy-4-(1-propenyl)benzene 40V, Negative-QTOF	splash10-0002-4900000000-4223543ef86bdee83e5c	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019103

KNApSAcK ID

C00033170

Chemspider ID

30777350

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752661

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1877771

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2-Ethoxy-1-methoxy-4-(1-propenyl)benzene (HMDB0039496)

MOL for HMDB0039496 (2-Ethoxy-1-methoxy-4-(1-propenyl)benzene)

3D MOL for HMDB0039496 (2-Ethoxy-1-methoxy-4-(1-propenyl)benzene)

3D SDF for HMDB0039496 (2-Ethoxy-1-methoxy-4-(1-propenyl)benzene)

3D-SDF for HMDB0039496 (2-Ethoxy-1-methoxy-4-(1-propenyl)benzene)

PDB for HMDB0039496 (2-Ethoxy-1-methoxy-4-(1-propenyl)benzene)

3D PDB for HMDB0039496 (2-Ethoxy-1-methoxy-4-(1-propenyl)benzene)

SMILES for HMDB0039496 (2-Ethoxy-1-methoxy-4-(1-propenyl)benzene)

INCHI for HMDB0039496 (2-Ethoxy-1-methoxy-4-(1-propenyl)benzene)

Structure for HMDB0039496 (2-Ethoxy-1-methoxy-4-(1-propenyl)benzene)

3D Structure for HMDB0039496 (2-Ethoxy-1-methoxy-4-(1-propenyl)benzene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra