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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:53:29 UTC

Update Date

2023-02-21 17:25:55 UTC

HMDB ID

HMDB0037642

Secondary Accession Numbers

HMDB37642

Metabolite Identification

Common Name

4-(Butoxymethyl)-2-methoxyphenol

Description

4-(Butoxymethyl)-2-methoxyphenol 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. 4-(Butoxymethyl)-2-methoxyphenol is a fruity and vanilla tasting compound. Based on a literature review very few articles have been published on 4-(Butoxymethyl)-2-methoxyphenol.

Structure

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

HMDB0037642
     RDKit          3D
4-(Butoxymethyl)-2-methoxyphenol
 33 33  0  0  0  0  0  0  0  0999 V2000
   -5.0914   -1.1320    1.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100   -0.0172    0.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9238   -0.4734    0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2257    0.7093   -0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9582    0.4720   -0.6094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0911    0.0313    0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815   -0.1940   -0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6034   -1.4294   -0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8914   -1.5771   -1.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8043   -0.5429   -1.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0917   -0.7120   -1.7891 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4709    0.6914   -0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3941    1.7277   -0.7534 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9943    2.9741   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1846    0.8438   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3885   -0.8992    2.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5679   -2.1112    1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0457   -1.2738    0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8165    0.3475   -0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2306    0.8073    1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0819   -1.2423   -0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3986   -0.9593    1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8421    1.1134   -0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1581    1.5173    0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641   -0.9585    0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0602    0.7083    1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9070   -2.2568   -0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1372   -2.5515   -1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3794   -1.6002   -2.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7380    2.9039    0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7776    3.7406   -0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421    3.3024   -0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9569    1.8255    0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15  7  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  6 25  1  0
  6 26  1  0
  8 27  1  0
  9 28  1  0
 11 29  1  0
 14 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
M  END


  Mrv0541 05061309542D          

 15 15  0  0  0  0            999 V2000
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    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
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    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
    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
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14  2  1  0  0  0  0
 14 12  1  0  0  0  0
 15  7  1  0  0  0  0
 15  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037642

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCOCC1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O3/c1-3-4-7-15-9-10-5-6-11(13)12(8-10)14-2/h5-6,8,13H,3-4,7,9H2,1-2H3

> <INCHI_KEY>
VLDFMKOUUQYFGF-UHFFFAOYSA-N

> <FORMULA>
C12H18O3

> <MOLECULAR_WEIGHT>
210.2695

> <EXACT_MASS>
210.125594442

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.212367813457007

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(butoxymethyl)-2-methoxyphenol

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
2.7116849796666673

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.914896899216428

> <JCHEM_PKA_STRONGEST_BASIC>
-4.081491988696418

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
59.94280000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(butoxymethyl)-2-methoxyphenol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0037642
     RDKit          3D
4-(Butoxymethyl)-2-methoxyphenol
 33 33  0  0  0  0  0  0  0  0999 V2000
   -5.0914   -1.1320    1.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100   -0.0172    0.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9238   -0.4734    0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2257    0.7093   -0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9582    0.4720   -0.6094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0911    0.0313    0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815   -0.1940   -0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6034   -1.4294   -0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8914   -1.5771   -1.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8043   -0.5429   -1.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0917   -0.7120   -1.7891 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4709    0.6914   -0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3941    1.7277   -0.7534 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9943    2.9741   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1846    0.8438   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3885   -0.8992    2.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5679   -2.1112    1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0457   -1.2738    0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8165    0.3475   -0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2306    0.8073    1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0819   -1.2423   -0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3986   -0.9593    1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8421    1.1134   -0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1581    1.5173    0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641   -0.9585    0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0602    0.7083    1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9070   -2.2568   -0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1372   -2.5515   -1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3794   -1.6002   -2.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7380    2.9039    0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7776    3.7406   -0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421    3.3024   -0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9569    1.8255    0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15  7  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  6 25  1  0
  6 26  1  0
  8 27  1  0
  9 28  1  0
 11 29  1  0
 14 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  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      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   2.310   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      -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  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   14                                                            
CONECT    3    1    4                                                       
CONECT    4    3    7                                                       
CONECT    5    6   10                                                       
CONECT    6    5   11                                                       
CONECT    7    4   15                                                       
CONECT    8   10   12                                                       
CONECT    9   10   15                                                       
CONECT   10    5    8    9                                                  
CONECT   11    6   12   13                                                  
CONECT   12    8   11   14                                                  
CONECT   13   11                                                            
CONECT   14    2   12                                                       
CONECT   15    7    9                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0037642
HETATM    1  C1  UNL     1      -5.091  -1.132   1.524  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.310  -0.017   0.913  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.924  -0.473   0.457  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.226   0.709  -0.138  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.958   0.472  -0.609  1.00  0.00           O  
HETATM    6  C5  UNL     1      -0.091   0.031   0.358  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.281  -0.194  -0.220  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.603  -1.429  -0.733  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.891  -1.577  -1.255  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.804  -0.543  -1.261  1.00  0.00           C  
HETATM   11  O2  UNL     1       5.092  -0.712  -1.789  1.00  0.00           O  
HETATM   12  C10 UNL     1       3.471   0.691  -0.744  1.00  0.00           C  
HETATM   13  O3  UNL     1       4.394   1.728  -0.753  1.00  0.00           O  
HETATM   14  C11 UNL     1       3.994   2.974  -0.208  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.185   0.844  -0.221  1.00  0.00           C  
HETATM   16  H1  UNL     1      -5.388  -0.899   2.578  1.00  0.00           H  
HETATM   17  H2  UNL     1      -4.568  -2.111   1.496  1.00  0.00           H  
HETATM   18  H3  UNL     1      -6.046  -1.274   0.962  1.00  0.00           H  
HETATM   19  H4  UNL     1      -4.817   0.347  -0.011  1.00  0.00           H  
HETATM   20  H5  UNL     1      -4.231   0.807   1.634  1.00  0.00           H  
HETATM   21  H6  UNL     1      -3.082  -1.242  -0.332  1.00  0.00           H  
HETATM   22  H7  UNL     1      -2.399  -0.959   1.279  1.00  0.00           H  
HETATM   23  H8  UNL     1      -2.842   1.113  -0.990  1.00  0.00           H  
HETATM   24  H9  UNL     1      -2.158   1.517   0.637  1.00  0.00           H  
HETATM   25  H10 UNL     1      -0.464  -0.958   0.750  1.00  0.00           H  
HETATM   26  H11 UNL     1      -0.060   0.708   1.224  1.00  0.00           H  
HETATM   27  H12 UNL     1       0.907  -2.257  -0.740  1.00  0.00           H  
HETATM   28  H13 UNL     1       3.137  -2.551  -1.656  1.00  0.00           H  
HETATM   29  H14 UNL     1       5.379  -1.600  -2.179  1.00  0.00           H  
HETATM   30  H15 UNL     1       3.738   2.904   0.870  1.00  0.00           H  
HETATM   31  H16 UNL     1       4.778   3.741  -0.296  1.00  0.00           H  
HETATM   32  H17 UNL     1       3.042   3.302  -0.720  1.00  0.00           H  
HETATM   33  H18 UNL     1       1.957   1.826   0.176  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4   21   22
CONECT    4    5   23   24
CONECT    5    6
CONECT    6    7   25   26
CONECT    7    8    8   15
CONECT    8    9   27
CONECT    9   10   10   28
CONECT   10   11   12
CONECT   11   29
CONECT   12   13   15   15
CONECT   13   14
CONECT   14   30   31   32
CONECT   15   33
END

HMDB0037642
     RDKit          3D
4-(Butoxymethyl)-2-methoxyphenol
 33 33  0  0  0  0  0  0  0  0999 V2000
   -5.0914   -1.1320    1.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100   -0.0172    0.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9238   -0.4734    0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2257    0.7093   -0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9582    0.4720   -0.6094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0911    0.0313    0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815   -0.1940   -0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6034   -1.4294   -0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8914   -1.5771   -1.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8043   -0.5429   -1.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0917   -0.7120   -1.7891 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4709    0.6914   -0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3941    1.7277   -0.7534 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9943    2.9741   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1846    0.8438   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3885   -0.8992    2.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5679   -2.1112    1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0457   -1.2738    0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8165    0.3475   -0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2306    0.8073    1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0819   -1.2423   -0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3986   -0.9593    1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8421    1.1134   -0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1581    1.5173    0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641   -0.9585    0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0602    0.7083    1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9070   -2.2568   -0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1372   -2.5515   -1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3794   -1.6002   -2.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7380    2.9039    0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7776    3.7406   -0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421    3.3024   -0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9569    1.8255    0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15  7  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  6 25  1  0
  6 26  1  0
  8 27  1  0
  9 28  1  0
 11 29  1  0
 14 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-(Butoxymethyl)-2-methoxy-phenol	HMDB
4-(Butoxymethyl)-2-methoxyphenol, 9ci	HMDB
Butyl vanillyl ether	HMDB
Vanillyl butyl ether	HMDB

Chemical Formula

C₁₂H₁₈O₃

Average Molecular Weight

210.2695

Monoisotopic Molecular Weight

210.125594442

IUPAC Name

4-(butoxymethyl)-2-methoxyphenol

Traditional Name

4-(butoxymethyl)-2-methoxyphenol

CAS Registry Number

82654-98-6

SMILES

CCCCOCC1=CC(OC)=C(O)C=C1

InChI Identifier

InChI=1S/C12H18O3/c1-3-4-7-15-9-10-5-6-11(13)12(8-10)14-2/h5-6,8,13H,3-4,7,9H2,1-2H3

InChI Key

VLDFMKOUUQYFGF-UHFFFAOYSA-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

Methoxyphenol
Benzylether
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Membrane (HMDB: HMDB0037642)
Cell membrane (HMDB: HMDB0037642)

Source

Exogenous

Exogenous (HMDB: HMDB0037642)

Food

Food (HMDB: HMDB0037642)

Process

Not Available

Role

Industrial application

Pharmaceutical industry

Pharmaceutical (HMDB: HMDB0037642)

Biological role

Nutrient (HMDB: HMDB0037642)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	241.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	236.4 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.590 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.42 g/L	ALOGPS
logP	2.78	ALOGPS
logP	2.71	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	9.91	ChemAxon
pKa (Strongest Basic)	-4.1	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	6	ChemAxon
Refractivity	59.94 m³·mol⁻¹	ChemAxon
Polarizability	24.21 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]+	149.249	31661259
DarkChem	[M-H]-	146.967	31661259
DeepCCS	[M+H]+	152.998	30932474
DeepCCS	[M-H]-	149.171	30932474
DeepCCS	[M-2H]-	186.627	30932474
DeepCCS	[M+Na]+	162.291	30932474
AllCCS	[M+H]+	149.0	32859911
AllCCS	[M+H-H2O]+	145.2	32859911
AllCCS	[M+NH4]+	152.6	32859911
AllCCS	[M+Na]+	153.6	32859911
AllCCS	[M-H]-	152.0	32859911
AllCCS	[M+Na-2H]-	152.9	32859911
AllCCS	[M+HCOO]-	153.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.74 minutes	32390414
Predicted by Siyang on May 30, 2022	14.3544 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.83 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2124.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	399.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	178.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	214.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	235.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	687.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	607.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	104.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1331.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	441.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1294.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	414.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	425.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	393.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	362.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	20.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-(Butoxymethyl)-2-methoxyphenol	CCCCOCC1=CC(OC)=C(O)C=C1	2605.3	Standard polar	33892256
4-(Butoxymethyl)-2-methoxyphenol	CCCCOCC1=CC(OC)=C(O)C=C1	1655.6	Standard non polar	33892256
4-(Butoxymethyl)-2-methoxyphenol	CCCCOCC1=CC(OC)=C(O)C=C1	1673.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-(Butoxymethyl)-2-methoxyphenol,1TMS,isomer #1	CCCCOCC1=CC=C(O[Si](C)(C)C)C(OC)=C1	1727.1	Semi standard non polar	33892256
4-(Butoxymethyl)-2-methoxyphenol,1TBDMS,isomer #1	CCCCOCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1	1965.4	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 - 4-(Butoxymethyl)-2-methoxyphenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-5900000000-202cf05e8dfcae8e460a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(Butoxymethyl)-2-methoxyphenol GC-MS (1 TMS) - 70eV, Positive	splash10-0a4i-5190000000-677eda82d145dafdf859	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(Butoxymethyl)-2-methoxyphenol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(Butoxymethyl)-2-methoxyphenol 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 - 4-(Butoxymethyl)-2-methoxyphenol 10V, Positive-QTOF	splash10-03di-2590000000-771f5094a036f62b155a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Butoxymethyl)-2-methoxyphenol 20V, Positive-QTOF	splash10-0a4r-9820000000-a8f02d15f2f25e3e1621	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Butoxymethyl)-2-methoxyphenol 40V, Positive-QTOF	splash10-0a4r-8900000000-1241791f62a5cee093cd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Butoxymethyl)-2-methoxyphenol 10V, Negative-QTOF	splash10-0a4i-1290000000-36bb7ac1e4dfa8b62c7c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Butoxymethyl)-2-methoxyphenol 20V, Negative-QTOF	splash10-0a4i-3940000000-8aa1366381a7e25eb8b6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Butoxymethyl)-2-methoxyphenol 40V, Negative-QTOF	splash10-0abi-7900000000-fbd7d5def64fab8d5a1d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Butoxymethyl)-2-methoxyphenol 10V, Positive-QTOF	splash10-01p9-0950000000-f24ec783b2b99b3c48ac	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Butoxymethyl)-2-methoxyphenol 20V, Positive-QTOF	splash10-000i-2900000000-c0a35bdf1fff12e5924f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Butoxymethyl)-2-methoxyphenol 40V, Positive-QTOF	splash10-0a4r-7900000000-bd76f9e459d2f89f3fa8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Butoxymethyl)-2-methoxyphenol 10V, Negative-QTOF	splash10-0a4i-2090000000-6fe3c31877f58fc2dbc9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Butoxymethyl)-2-methoxyphenol 20V, Negative-QTOF	splash10-00dr-3900000000-3c8c554e9616841a1666	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Butoxymethyl)-2-methoxyphenol 40V, Negative-QTOF	splash10-0596-9700000000-f30ee6804c5561ae4bd0	2021-09-22	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

DB11299

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016758

KNApSAcK ID

Not Available

Chemspider ID

4260417

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5084146

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1038461

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 4-(Butoxymethyl)-2-methoxyphenol (HMDB0037642)

MOL for HMDB0037642 (4-(Butoxymethyl)-2-methoxyphenol)

3D MOL for HMDB0037642 (4-(Butoxymethyl)-2-methoxyphenol)

3D SDF for HMDB0037642 (4-(Butoxymethyl)-2-methoxyphenol)

3D-SDF for HMDB0037642 (4-(Butoxymethyl)-2-methoxyphenol)

PDB for HMDB0037642 (4-(Butoxymethyl)-2-methoxyphenol)

3D PDB for HMDB0037642 (4-(Butoxymethyl)-2-methoxyphenol)

SMILES for HMDB0037642 (4-(Butoxymethyl)-2-methoxyphenol)

INCHI for HMDB0037642 (4-(Butoxymethyl)-2-methoxyphenol)

Structure for HMDB0037642 (4-(Butoxymethyl)-2-methoxyphenol)

3D Structure for HMDB0037642 (4-(Butoxymethyl)-2-methoxyphenol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra