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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:03:07 UTC

Update Date

2023-02-21 17:26:04 UTC

HMDB ID

HMDB0037792

Secondary Accession Numbers

HMDB37792

Metabolite Identification

Common Name

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

Description

1-Ethoxy-2-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. Based on a literature review very few articles have been published on 1-Ethoxy-2-methoxy-4-(1-propenyl)benzene.

Structure

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

HMDB0037792
     RDKit          3D
1-Ethoxy-2-methoxy-4-(1-propenyl)benzene
 30 30  0  0  0  0  0  0  0  0999 V2000
   -3.7221   -1.5905   -0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7554   -0.5049    0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7308    0.2136    0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959    0.0955    0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8086   -0.9151   -0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5136   -0.8525   -0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3016    0.2481   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5955    0.3581   -0.9589 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2011   -0.6894   -1.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2850   -1.9059   -0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7248    1.2825    0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4815    2.4120    0.4363 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9592    3.5101    1.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5530    1.2164    0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2561   -1.3421   -1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3773   -2.5425    0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8282   -1.8353   -0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7271   -0.2815    1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8988    1.0268    1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486   -1.8225   -0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8735   -1.7101   -1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2250   -0.3293   -1.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6690   -0.9011   -2.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7591   -1.8153    0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9764   -2.7899   -1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3736   -2.0229   -0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243    4.2835    1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1117    3.9673    0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5719    3.1746    2.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9446    2.0626    1.2342 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
  9 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 11 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
 10 24  1  0
 10 25  1  0
 10 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
M  END

  Mrv0541 05061310012D          

 14 14  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
    1.4289    3.3000    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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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    1.2375    0.0000 O   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
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  2  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13  3  1  0  0  0  0
 13 12  1  0  0  0  0
 14  5  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037792

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
AOSKXPFBGRLCEG-XQRVVYSFSA-N

> <FORMULA>
C12H16O2

> <MOLECULAR_WEIGHT>
192.2542

> <EXACT_MASS>
192.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.24086638007148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.93

> <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>
-4.599067595331164

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
59.09280000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.27e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0037792
     RDKit          3D
1-Ethoxy-2-methoxy-4-(1-propenyl)benzene
 30 30  0  0  0  0  0  0  0  0999 V2000
   -3.7221   -1.5905   -0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7554   -0.5049    0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7308    0.2136    0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959    0.0955    0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8086   -0.9151   -0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5136   -0.8525   -0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3016    0.2481   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5955    0.3581   -0.9589 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2011   -0.6894   -1.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2850   -1.9059   -0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7248    1.2825    0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4815    2.4120    0.4363 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9592    3.5101    1.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5530    1.2164    0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2561   -1.3421   -1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3773   -2.5425    0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8282   -1.8353   -0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7271   -0.2815    1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8988    1.0268    1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486   -1.8225   -0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8735   -1.7101   -1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2250   -0.3293   -1.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6690   -0.9011   -2.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7591   -1.8153    0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9764   -2.7899   -1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3736   -2.0229   -0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243    4.2835    1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1117    3.9673    0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5719    3.1746    2.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9446    2.0626    1.2342 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
  9 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 11 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
 10 24  1  0
 10 25  1  0
 10 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
M  END

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      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   6.160   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       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   13                                                            
CONECT    4    1    6                                                       
CONECT    5    2   14                                                       
CONECT    6    4   10                                                       
CONECT    7    8   10                                                       
CONECT    8    7   11                                                       
CONECT    9   10   12                                                       
CONECT   10    6    7    9                                                  
CONECT   11    8   12   14                                                  
CONECT   12    9   11   13                                                  
CONECT   13    3   12                                                       
CONECT   14    5   11                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0037792
HETATM    1  C1  UNL     1      -3.722  -1.591  -0.296  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.755  -0.505   0.667  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.731   0.214   0.993  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.396   0.096   0.501  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.809  -0.915  -0.200  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.514  -0.853  -0.696  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.302   0.248  -0.498  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.595   0.358  -0.959  1.00  0.00           O  
HETATM    9  C8  UNL     1       3.201  -0.689  -1.663  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.285  -1.906  -0.796  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.725   1.282   0.212  1.00  0.00           C  
HETATM   12  O2  UNL     1       1.481   2.412   0.436  1.00  0.00           O  
HETATM   13  C11 UNL     1       0.959   3.510   1.153  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.553   1.216   0.688  1.00  0.00           C  
HETATM   15  H1  UNL     1      -3.256  -1.342  -1.276  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.377  -2.543   0.145  1.00  0.00           H  
HETATM   17  H3  UNL     1      -4.828  -1.835  -0.520  1.00  0.00           H  
HETATM   18  H4  UNL     1      -4.727  -0.282   1.157  1.00  0.00           H  
HETATM   19  H5  UNL     1      -2.899   1.027   1.770  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.349  -1.823  -0.356  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.873  -1.710  -1.248  1.00  0.00           H  
HETATM   22  H8  UNL     1       4.225  -0.329  -1.961  1.00  0.00           H  
HETATM   23  H9  UNL     1       2.669  -0.901  -2.627  1.00  0.00           H  
HETATM   24  H10 UNL     1       2.759  -1.815   0.176  1.00  0.00           H  
HETATM   25  H11 UNL     1       2.976  -2.790  -1.383  1.00  0.00           H  
HETATM   26  H12 UNL     1       4.374  -2.023  -0.488  1.00  0.00           H  
HETATM   27  H13 UNL     1       1.724   4.283   1.282  1.00  0.00           H  
HETATM   28  H14 UNL     1       0.112   3.967   0.597  1.00  0.00           H  
HETATM   29  H15 UNL     1       0.572   3.175   2.160  1.00  0.00           H  
HETATM   30  H16 UNL     1      -0.945   2.063   1.234  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   11
CONECT    8    9
CONECT    9   10   22   23
CONECT   10   24   25   26
CONECT   11   12   14   14
CONECT   12   13
CONECT   13   27   28   29
CONECT   14   30
END

HMDB0037792
     RDKit          3D
1-Ethoxy-2-methoxy-4-(1-propenyl)benzene
 30 30  0  0  0  0  0  0  0  0999 V2000
   -3.7221   -1.5905   -0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7554   -0.5049    0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7308    0.2136    0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959    0.0955    0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8086   -0.9151   -0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5136   -0.8525   -0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3016    0.2481   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5955    0.3581   -0.9589 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2011   -0.6894   -1.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2850   -1.9059   -0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7248    1.2825    0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4815    2.4120    0.4363 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9592    3.5101    1.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5530    1.2164    0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2561   -1.3421   -1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3773   -2.5425    0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8282   -1.8353   -0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7271   -0.2815    1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8988    1.0268    1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486   -1.8225   -0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8735   -1.7101   -1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2250   -0.3293   -1.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6690   -0.9011   -2.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7591   -1.8153    0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9764   -2.7899   -1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3736   -2.0229   -0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243    4.2835    1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1117    3.9673    0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5719    3.1746    2.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9446    2.0626    1.2342 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
  9 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 11 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
 10 24  1  0
 10 25  1  0
 10 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
2,4-dicyano-N,N-Diisopropyl-1-cubanecarboxamide	HMDB
FEMA 2472	HMDB
Isoeugenyl ethyl ether	HMDB

Chemical Formula

C₁₂H₁₆O₂

Average Molecular Weight

192.2542

Monoisotopic Molecular Weight

192.115029756

IUPAC Name

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

Traditional Name

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

CAS Registry Number

137138-52-4

SMILES

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

InChI Identifier

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

InChI Key

AOSKXPFBGRLCEG-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: HMDB0037792)
Cell membrane (HMDB: HMDB0037792)

Source

Exogenous

Exogenous (HMDB: HMDB0037792)

Food

Food (HMDB: HMDB0037792)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0037792)

Biological role

Nutrient (HMDB: HMDB0037792)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	63 - 64 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.073 g/L	ALOGPS
logP	3.93	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	22.24 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]+	144.023	31661259
DarkChem	[M-H]-	143.489	31661259
DeepCCS	[M+H]+	147.574	30932474
DeepCCS	[M-H]-	145.216	30932474
DeepCCS	[M-2H]-	180.062	30932474
DeepCCS	[M+Na]+	154.78	30932474
AllCCS	[M+H]+	141.9	32859911
AllCCS	[M+H-H2O]+	137.7	32859911
AllCCS	[M+NH4]+	145.9	32859911
AllCCS	[M+Na]+	147.0	32859911
AllCCS	[M-H]-	146.1	32859911
AllCCS	[M+Na-2H]-	146.8	32859911
AllCCS	[M+HCOO]-	147.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Ethoxy-2-methoxy-4-(1-propenyl)benzene	CCOC1=C(OC)C=C(\C=C/C)C=C1	2205.4	Standard polar	33892256
1-Ethoxy-2-methoxy-4-(1-propenyl)benzene	CCOC1=C(OC)C=C(\C=C/C)C=C1	1504.0	Standard non polar	33892256
1-Ethoxy-2-methoxy-4-(1-propenyl)benzene	CCOC1=C(OC)C=C(\C=C/C)C=C1	1529.1	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 - 1-Ethoxy-2-methoxy-4-(1-propenyl)benzene GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-0900000000-5b14f7693b3a7f912b66	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Ethoxy-2-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 - 1-Ethoxy-2-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 - 1-Ethoxy-2-methoxy-4-(1-propenyl)benzene 10V, Positive-QTOF	splash10-0006-0900000000-b095f843518e9a0170fe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Ethoxy-2-methoxy-4-(1-propenyl)benzene 20V, Positive-QTOF	splash10-0006-1900000000-fd3fdfb3e4acb3bb35ce	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Ethoxy-2-methoxy-4-(1-propenyl)benzene 40V, Positive-QTOF	splash10-00kg-7900000000-7c2c78074ecba66ea952	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Ethoxy-2-methoxy-4-(1-propenyl)benzene 10V, Negative-QTOF	splash10-0006-0900000000-ae098623950a3f975e0d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Ethoxy-2-methoxy-4-(1-propenyl)benzene 20V, Negative-QTOF	splash10-01oy-0900000000-01d884178d6a6150aae2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Ethoxy-2-methoxy-4-(1-propenyl)benzene 40V, Negative-QTOF	splash10-0002-2900000000-b7f6d9e4783d29c21222	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Ethoxy-2-methoxy-4-(1-propenyl)benzene 10V, Positive-QTOF	splash10-0006-0900000000-df0ab382856ef4a05b60	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Ethoxy-2-methoxy-4-(1-propenyl)benzene 20V, Positive-QTOF	splash10-00kf-0900000000-e196de87c7c360e41470	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Ethoxy-2-methoxy-4-(1-propenyl)benzene 40V, Positive-QTOF	splash10-00mo-9700000000-5c4338f7d1e00918d0e3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Ethoxy-2-methoxy-4-(1-propenyl)benzene 10V, Negative-QTOF	splash10-01ox-0900000000-0509cf47ace5890d45a7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Ethoxy-2-methoxy-4-(1-propenyl)benzene 20V, Negative-QTOF	splash10-000t-0900000000-185debf44ae85660fe3b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Ethoxy-2-methoxy-4-(1-propenyl)benzene 40V, Negative-QTOF	splash10-0012-2900000000-99abe3be01d6fa77f5ab	2021-09-25	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

FDB016936

KNApSAcK ID

Not Available

Chemspider ID

20125466

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20831169

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 1-Ethoxy-2-methoxy-4-(1-propenyl)benzene (HMDB0037792)

MOL for HMDB0037792 (1-Ethoxy-2-methoxy-4-(1-propenyl)benzene)

3D MOL for HMDB0037792 (1-Ethoxy-2-methoxy-4-(1-propenyl)benzene)

3D SDF for HMDB0037792 (1-Ethoxy-2-methoxy-4-(1-propenyl)benzene)

3D-SDF for HMDB0037792 (1-Ethoxy-2-methoxy-4-(1-propenyl)benzene)

PDB for HMDB0037792 (1-Ethoxy-2-methoxy-4-(1-propenyl)benzene)

3D PDB for HMDB0037792 (1-Ethoxy-2-methoxy-4-(1-propenyl)benzene)

SMILES for HMDB0037792 (1-Ethoxy-2-methoxy-4-(1-propenyl)benzene)

INCHI for HMDB0037792 (1-Ethoxy-2-methoxy-4-(1-propenyl)benzene)

Structure for HMDB0037792 (1-Ethoxy-2-methoxy-4-(1-propenyl)benzene)

3D Structure for HMDB0037792 (1-Ethoxy-2-methoxy-4-(1-propenyl)benzene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra