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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:30:52 UTC

Update Date

2023-02-21 17:25:45 UTC

HMDB ID

HMDB0037271

Secondary Accession Numbers

HMDB37271

Metabolite Identification

Common Name

2,6-Dimethoxy-4-(1-propenyl)phenol

Description

2,6-Dimethoxy-4-(1-propenyl)phenol belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. 2,6-Dimethoxy-4-(1-propenyl)phenol is a sweet and spicy tasting compound. Based on a literature review very few articles have been published on 2,6-Dimethoxy-4-(1-propenyl)phenol.

Structure

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

HMDB0037271
     RDKit          3D
2,6-Dimethoxy-4-(1-propenyl)phenol
 28 28  0  0  0  0  0  0  0  0999 V2000
    3.3806   -0.8023    2.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3361   -0.1329    1.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4502   -0.8895    1.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3778   -0.3640    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1853    0.9716    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618    1.4163   -0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0326    2.7731   -0.9963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1428    3.6904   -0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7257    0.5354   -1.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7538    0.9809   -2.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5463   -0.8085   -1.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4274   -1.6839   -1.7163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3492   -3.0912   -1.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5168   -1.2443   -0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8760   -1.5892    1.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077   -0.0930    3.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8775   -1.3366    3.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994    0.9415    1.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5399   -1.9799    1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8536    1.7005    0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4220    4.7332   -0.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764    3.4326   -0.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1000    3.5458    0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9084    1.9618   -2.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320   -3.5725   -1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5225   -3.5470   -2.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1479   -3.2473   -0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714   -2.3014   -0.1185 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  1  0
  7  8  1  0
  6  9  2  0
  9 10  1  0
  9 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
  8 21  1  0
  8 22  1  0
  8 23  1  0
 10 24  1  0
 13 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
M  END


  Mrv0541 05061309412D          

 14 14  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    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    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
    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    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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  2  1  0  0  0  0
 13  9  1  0  0  0  0
 14  3  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037271

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\C)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O3/c1-4-5-8-6-9(13-2)11(12)10(7-8)14-3/h4-7,12H,1-3H3/b5-4+

> <INCHI_KEY>
YFHOHYAUMDHSBX-SNAWJCMRSA-N

> <FORMULA>
C11H14O3

> <MOLECULAR_WEIGHT>
194.2271

> <EXACT_MASS>
194.094294314

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.159751619951166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-dimethoxy-4-[(1E)-prop-1-en-1-yl]phenol

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
2.477675025666666

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.43758408979896

> <JCHEM_PKA_STRONGEST_BASIC>
-4.604532713776408

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
56.32510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dimethoxy-4-[(1E)-prop-1-en-1-yl]phenol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0037271
     RDKit          3D
2,6-Dimethoxy-4-(1-propenyl)phenol
 28 28  0  0  0  0  0  0  0  0999 V2000
    3.3806   -0.8023    2.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3361   -0.1329    1.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4502   -0.8895    1.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3778   -0.3640    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1853    0.9716    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618    1.4163   -0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0326    2.7731   -0.9963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1428    3.6904   -0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7257    0.5354   -1.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7538    0.9809   -2.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5463   -0.8085   -1.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4274   -1.6839   -1.7163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3492   -3.0912   -1.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5168   -1.2443   -0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8760   -1.5892    1.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077   -0.0930    3.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8775   -1.3366    3.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994    0.9415    1.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5399   -1.9799    1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8536    1.7005    0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4220    4.7332   -0.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764    3.4326   -0.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1000    3.5458    0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9084    1.9618   -2.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320   -3.5725   -1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5225   -3.5470   -2.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1479   -3.2473   -0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714   -2.3014   -0.1185 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  1  0
  7  8  1  0
  6  9  2  0
  9 10  1  0
  9 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
  8 21  1  0
  8 22  1  0
  8 23  1  0
 10 24  1  0
 13 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  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       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   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   1.540   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  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   13                                                            
CONECT    3   14                                                            
CONECT    4    1    5                                                       
CONECT    5    4    8                                                       
CONECT    6    8    9                                                       
CONECT    7    8   10                                                       
CONECT    8    5    6    7                                                  
CONECT    9    6   11   13                                                  
CONECT   10    7   11   14                                                  
CONECT   11    9   10   12                                                  
CONECT   12   11                                                            
CONECT   13    2    9                                                       
CONECT   14    3   10                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0037271
HETATM    1  C1  UNL     1       3.381  -0.802   2.601  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.336  -0.133   1.763  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.450  -0.889   1.151  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.378  -0.364   0.302  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.185   0.972   0.057  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.862   1.416  -0.766  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.033   2.773  -0.996  1.00  0.00           O  
HETATM    8  C7  UNL     1      -0.143   3.690  -0.393  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.726   0.535  -1.352  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.754   0.981  -2.161  1.00  0.00           O  
HETATM   11  C9  UNL     1      -1.546  -0.809  -1.117  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.427  -1.684  -1.716  1.00  0.00           O  
HETATM   13  C10 UNL     1      -2.349  -3.091  -1.552  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.517  -1.244  -0.307  1.00  0.00           C  
HETATM   15  H1  UNL     1       3.876  -1.589   1.982  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.108  -0.093   3.008  1.00  0.00           H  
HETATM   17  H3  UNL     1       2.877  -1.337   3.429  1.00  0.00           H  
HETATM   18  H4  UNL     1       2.299   0.942   1.655  1.00  0.00           H  
HETATM   19  H5  UNL     1       1.540  -1.980   1.300  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.854   1.700   0.507  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.422   4.733  -0.562  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.876   3.433  -0.781  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.100   3.546   0.718  1.00  0.00           H  
HETATM   24  H10 UNL     1      -2.908   1.962  -2.351  1.00  0.00           H  
HETATM   25  H11 UNL     1      -3.332  -3.572  -1.730  1.00  0.00           H  
HETATM   26  H12 UNL     1      -1.522  -3.547  -2.116  1.00  0.00           H  
HETATM   27  H13 UNL     1      -2.148  -3.247  -0.452  1.00  0.00           H  
HETATM   28  H14 UNL     1      -0.371  -2.301  -0.119  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    9    9
CONECT    7    8
CONECT    8   21   22   23
CONECT    9   10   11
CONECT   10   24
CONECT   11   12   14   14
CONECT   12   13
CONECT   13   25   26   27
CONECT   14   28
END

HMDB0037271
     RDKit          3D
2,6-Dimethoxy-4-(1-propenyl)phenol
 28 28  0  0  0  0  0  0  0  0999 V2000
    3.3806   -0.8023    2.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3361   -0.1329    1.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4502   -0.8895    1.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3778   -0.3640    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1853    0.9716    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618    1.4163   -0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0326    2.7731   -0.9963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1428    3.6904   -0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7257    0.5354   -1.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7538    0.9809   -2.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5463   -0.8085   -1.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4274   -1.6839   -1.7163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3492   -3.0912   -1.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5168   -1.2443   -0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8760   -1.5892    1.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077   -0.0930    3.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8775   -1.3366    3.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994    0.9415    1.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5399   -1.9799    1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8536    1.7005    0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4220    4.7332   -0.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764    3.4326   -0.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1000    3.5458    0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9084    1.9618   -2.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320   -3.5725   -1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5225   -3.5470   -2.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1479   -3.2473   -0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714   -2.3014   -0.1185 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  1  0
  7  8  1  0
  6  9  2  0
  9 10  1  0
  9 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
  8 21  1  0
  8 22  1  0
  8 23  1  0
 10 24  1  0
 13 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,6-Dimethoxy-4-propenyl phenol	HMDB
2,6-Dimethoxy-4-[(1E)-1-propenyl]phenol	HMDB
4-(1-Propenyl)-2,6-dimethoxy(e)-phenol	HMDB
4-(1-Propenyl)-2,6-dimethoxyphenol	HMDB
Phenol, 4-(1-propenyl)-2,6-dimethoxy	HMDB

Chemical Formula

C₁₁H₁₄O₃

Average Molecular Weight

194.2271

Monoisotopic Molecular Weight

194.094294314

IUPAC Name

2,6-dimethoxy-4-[(1E)-prop-1-en-1-yl]phenol

Traditional Name

2,6-dimethoxy-4-[(1E)-prop-1-en-1-yl]phenol

CAS Registry Number

6635-22-9

SMILES

COC1=CC(\C=C\C)=CC(OC)=C1O

InChI Identifier

InChI=1S/C11H14O3/c1-4-5-8-6-9(13-2)11(12)10(7-8)14-3/h4-7,12H,1-3H3/b5-4+

InChI Key

YFHOHYAUMDHSBX-SNAWJCMRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

M-dimethoxybenzene
Dimethoxybenzene
Methoxyphenol
Phenoxy compound
Methoxybenzene
Styrene
Phenol ether
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

Organoleptic effect

Taste

Sweet

Odor

Spicy

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0037271)
Cell membrane (HMDB: HMDB0037271)

Source

Exogenous

Food

Food (HMDB: HMDB0037271)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037271)

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0037271)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	135.00 °C. @ 13.00 mm Hg	The Good Scents Company Information System
Water Solubility	358.8 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.115 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.91 g/L	ALOGPS
logP	2.66	ALOGPS
logP	2.48	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	9.44	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.69 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	56.33 m³·mol⁻¹	ChemAxon
Polarizability	21.16 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]+	150.416	31661259
DarkChem	[M-H]-	147.559	31661259
DeepCCS	[M+H]+	145.458	30932474
DeepCCS	[M-H]-	143.1	30932474
DeepCCS	[M-2H]-	177.882	30932474
DeepCCS	[M+Na]+	153.132	30932474
AllCCS	[M+H]+	142.0	32859911
AllCCS	[M+H-H2O]+	137.8	32859911
AllCCS	[M+NH4]+	146.0	32859911
AllCCS	[M+Na]+	147.1	32859911
AllCCS	[M-H]-	142.8	32859911
AllCCS	[M+Na-2H]-	143.5	32859911
AllCCS	[M+HCOO]-	144.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,6-Dimethoxy-4-(1-propenyl)phenol	COC1=CC(\C=C\C)=CC(OC)=C1O	2783.6	Standard polar	33892256
2,6-Dimethoxy-4-(1-propenyl)phenol	COC1=CC(\C=C\C)=CC(OC)=C1O	1613.0	Standard non polar	33892256
2,6-Dimethoxy-4-(1-propenyl)phenol	COC1=CC(\C=C\C)=CC(OC)=C1O	1670.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,6-Dimethoxy-4-(1-propenyl)phenol,1TMS,isomer #1	C/C=C/C1=CC(OC)=C(O[Si](C)(C)C)C(OC)=C1	1765.5	Semi standard non polar	33892256
2,6-Dimethoxy-4-(1-propenyl)phenol,1TBDMS,isomer #1	C/C=C/C1=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1	2022.3	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 - 2,6-Dimethoxy-4-(1-propenyl)phenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00mo-1900000000-328d90cd1a018837a181	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6-Dimethoxy-4-(1-propenyl)phenol GC-MS (1 TMS) - 70eV, Positive	splash10-0uk9-6390000000-72164fff6e1287ac30ae	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6-Dimethoxy-4-(1-propenyl)phenol 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 - 2,6-Dimethoxy-4-(1-propenyl)phenol 10V, Positive-QTOF	splash10-0002-0900000000-8d9aefeccffbac7515f4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethoxy-4-(1-propenyl)phenol 20V, Positive-QTOF	splash10-0002-1900000000-9f6f76340ed8b8002074	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethoxy-4-(1-propenyl)phenol 40V, Positive-QTOF	splash10-00kf-9700000000-8f550cbc8d8718dd09a6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethoxy-4-(1-propenyl)phenol 10V, Negative-QTOF	splash10-0006-0900000000-a9927c3ea14485017d35	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethoxy-4-(1-propenyl)phenol 20V, Negative-QTOF	splash10-0006-0900000000-ef4ffaa5079ada729df1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethoxy-4-(1-propenyl)phenol 40V, Negative-QTOF	splash10-0a4j-2900000000-53a6558e9d0b33ef43b0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethoxy-4-(1-propenyl)phenol 10V, Negative-QTOF	splash10-0006-0900000000-b336d2e98c182ff7e0b0	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethoxy-4-(1-propenyl)phenol 20V, Negative-QTOF	splash10-01ox-1900000000-f55a77d39fcda7b4369f	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethoxy-4-(1-propenyl)phenol 40V, Negative-QTOF	splash10-02t9-9300000000-9ee13d4de2fb30c8873a	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethoxy-4-(1-propenyl)phenol 10V, Positive-QTOF	splash10-0002-0900000000-f9ad91b148bf02676e4f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethoxy-4-(1-propenyl)phenol 20V, Positive-QTOF	splash10-0002-1900000000-10e6c49fcf8ad6c14076	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Dimethoxy-4-(1-propenyl)phenol 40V, Positive-QTOF	splash10-00ou-9100000000-7a6157cc7ec410410cc2	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+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

FDB016289

KNApSAcK ID

Not Available

Chemspider ID

4509721

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5352905

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1037711

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 2,6-Dimethoxy-4-(1-propenyl)phenol (HMDB0037271)

MOL for HMDB0037271 (2,6-Dimethoxy-4-(1-propenyl)phenol)

3D MOL for HMDB0037271 (2,6-Dimethoxy-4-(1-propenyl)phenol)

3D SDF for HMDB0037271 (2,6-Dimethoxy-4-(1-propenyl)phenol)

3D-SDF for HMDB0037271 (2,6-Dimethoxy-4-(1-propenyl)phenol)

PDB for HMDB0037271 (2,6-Dimethoxy-4-(1-propenyl)phenol)

3D PDB for HMDB0037271 (2,6-Dimethoxy-4-(1-propenyl)phenol)

SMILES for HMDB0037271 (2,6-Dimethoxy-4-(1-propenyl)phenol)

INCHI for HMDB0037271 (2,6-Dimethoxy-4-(1-propenyl)phenol)

Structure for HMDB0037271 (2,6-Dimethoxy-4-(1-propenyl)phenol)

3D Structure for HMDB0037271 (2,6-Dimethoxy-4-(1-propenyl)phenol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra