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Showing metabocard for 4-(Butoxymethyl)phenol (HMDB0039957)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:30:25 UTC
Update Date2023-02-21 17:27:17 UTC
HMDB IDHMDB0039957
Secondary Accession Numbers
  • HMDB39957
Metabolite Identification
Common Name4-(Butoxymethyl)phenol
Description4-(Butoxymethyl)phenol belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene). Based on a literature review very few articles have been published on 4-(Butoxymethyl)phenol.
Structure
Data?1677000436
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039957 (4-(Butoxymethyl)phenol)


  Mrv0541 05061311322D          

 13 13  0  0  0  0            999 V2000
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0039957 (4-(Butoxymethyl)phenol)

HMDB0039957
     RDKit          3D
4-(Butoxymethyl)phenol
 29 29  0  0  0  0  0  0  0  0999 V2000
   -2.3112    1.3700   -0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0541    0.0505   -0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6773   -0.8841    0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -1.1726    0.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8190   -1.7644   -0.4131 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5478   -2.0192   -0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3867   -0.8244   -0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7602   -0.0444   -1.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5484    1.0793   -1.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9946    1.4600    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7885    2.5914    0.1836 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6261    0.6841    1.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8363   -0.4391    1.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0474    2.1973   -0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6309    1.5303   -1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855    1.4380    0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8206   -0.4535   -1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1484    0.1947   -0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1748   -1.8504    0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -0.5241    1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0076   -1.9205    1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6057   -0.2264    0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7638   -2.5430   -1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7817   -2.7882    0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282   -0.3150   -2.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8270    1.6721   -2.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3687    3.5100    0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9745    0.9790    2.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5950   -0.9874    1.9177 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  2  0
 13  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  6 23  1  0
  6 24  1  0
  8 25  1  0
  9 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
M  END
Download

3D SDF for HMDB0039957 (4-(Butoxymethyl)phenol)


  Mrv0541 05061311322D          

 13 13  0  0  0  0            999 V2000
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039957

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H16O2/c1-2-3-8-13-9-10-4-6-11(12)7-5-10/h4-7,12H,2-3,8-9H2,1H3

> <INCHI_KEY>
GGPCJIKQXDNJJY-UHFFFAOYSA-N

> <FORMULA>
C11H16O2

> <MOLECULAR_WEIGHT>
180.2435

> <EXACT_MASS>
180.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.25267012225898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(butoxymethyl)phenol

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
2.8693562453333334

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.47607687772831

> <JCHEM_PKA_STRONGEST_BASIC>
-4.154191777837313

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
53.47960000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(butoxymethyl)phenol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0039957 (4-(Butoxymethyl)phenol)

HMDB0039957
     RDKit          3D
4-(Butoxymethyl)phenol
 29 29  0  0  0  0  0  0  0  0999 V2000
   -2.3112    1.3700   -0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0541    0.0505   -0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6773   -0.8841    0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -1.1726    0.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8190   -1.7644   -0.4131 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5478   -2.0192   -0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3867   -0.8244   -0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7602   -0.0444   -1.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5484    1.0793   -1.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9946    1.4600    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7885    2.5914    0.1836 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6261    0.6841    1.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8363   -0.4391    1.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0474    2.1973   -0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6309    1.5303   -1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855    1.4380    0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8206   -0.4535   -1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1484    0.1947   -0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1748   -1.8504    0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -0.5241    1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0076   -1.9205    1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6057   -0.2264    0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7638   -2.5430   -1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7817   -2.7882    0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282   -0.3150   -2.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8270    1.6721   -2.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3687    3.5100    0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9745    0.9790    2.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5950   -0.9874    1.9177 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  2  0
 13  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  6 23  1  0
  6 24  1  0
  8 25  1  0
  9 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
M  END
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PDB for HMDB0039957 (4-(Butoxymethyl)phenol)

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      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.668  10.010   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.000   7.700   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    8                                                       
CONECT    4    6   10                                                       
CONECT    5    7   10                                                       
CONECT    6    4   11                                                       
CONECT    7    5   11                                                       
CONECT    8    3   13                                                       
CONECT    9   10   13                                                       
CONECT   10    4    5    9                                                  
CONECT   11    6    7   12                                                  
CONECT   12   11                                                            
CONECT   13    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0039957 (4-(Butoxymethyl)phenol)

COMPND    HMDB0039957
HETATM    1  C1  UNL     1      -2.311   1.370  -0.186  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.054   0.050  -0.321  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.677  -0.884   0.807  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.174  -1.173   0.790  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.819  -1.764  -0.413  1.00  0.00           O  
HETATM    6  C5  UNL     1       0.548  -2.019  -0.396  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.387  -0.824  -0.229  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.760  -0.044  -1.309  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.548   1.079  -1.186  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.995   1.460   0.057  1.00  0.00           C  
HETATM   11  O2  UNL     1       3.789   2.591   0.184  1.00  0.00           O  
HETATM   12  C10 UNL     1       2.626   0.684   1.152  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.836  -0.439   1.017  1.00  0.00           C  
HETATM   14  H1  UNL     1      -3.047   2.197  -0.185  1.00  0.00           H  
HETATM   15  H2  UNL     1      -1.631   1.530  -1.036  1.00  0.00           H  
HETATM   16  H3  UNL     1      -1.786   1.438   0.807  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.821  -0.454  -1.268  1.00  0.00           H  
HETATM   18  H5  UNL     1      -4.148   0.195  -0.264  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.175  -1.850   0.617  1.00  0.00           H  
HETATM   20  H7  UNL     1      -2.971  -0.524   1.796  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.008  -1.920   1.594  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.606  -0.226   0.962  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.764  -2.543  -1.373  1.00  0.00           H  
HETATM   24  H11 UNL     1       0.782  -2.788   0.379  1.00  0.00           H  
HETATM   25  H12 UNL     1       1.428  -0.315  -2.293  1.00  0.00           H  
HETATM   26  H13 UNL     1       2.827   1.672  -2.042  1.00  0.00           H  
HETATM   27  H14 UNL     1       3.369   3.510   0.338  1.00  0.00           H  
HETATM   28  H15 UNL     1       2.975   0.979   2.135  1.00  0.00           H  
HETATM   29  H16 UNL     1       1.595  -0.987   1.918  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6
CONECT    6    7   23   24
CONECT    7    8    8   13
CONECT    8    9   25
CONECT    9   10   10   26
CONECT   10   11   12
CONECT   11   27
CONECT   12   13   13   28
CONECT   13   29
END
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SMILES for HMDB0039957 (4-(Butoxymethyl)phenol)

CCCCOCC1=CC=C(O)C=C1
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INCHI for HMDB0039957 (4-(Butoxymethyl)phenol)

InChI=1S/C11H16O2/c1-2-3-8-13-9-10-4-6-11(12)7-5-10/h4-7,12H,2-3,8-9H2,1H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC11H16O2
Average Molecular Weight180.2435
Monoisotopic Molecular Weight180.115029756
IUPAC Name4-(butoxymethyl)phenol
Traditional Name4-(butoxymethyl)phenol
CAS Registry Number57726-27-9
SMILES
CCCCOCC1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C11H16O2/c1-2-3-8-13-9-10-4-6-11(12)7-5-10/h4-7,12H,2-3,8-9H2,1H3
InChI KeyGGPCJIKQXDNJJY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzylethers
Direct ParentBenzylethers
Alternative Parents
Substituents
  • Benzylether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility903.4 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.41 g/LALOGPS
logP2.9ALOGPS
logP2.87ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)9.48ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity53.48 m³·mol⁻¹ChemAxon
Polarizability21.25 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+140.93131661259
DarkChem[M-H]-138.67131661259
DeepCCS[M+H]+147.0730932474
DeepCCS[M-H]-143.24430932474
DeepCCS[M-2H]-181.11330932474
DeepCCS[M+Na]+156.77730932474
AllCCS[M+H]+141.132859911
AllCCS[M+H-H2O]+137.032859911
AllCCS[M+NH4]+144.932859911
AllCCS[M+Na]+146.032859911
AllCCS[M-H]-145.132859911
AllCCS[M+Na-2H]-146.232859911
AllCCS[M+HCOO]-147.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-(Butoxymethyl)phenolCCCCOCC1=CC=C(O)C=C12459.9Standard polar33892256
4-(Butoxymethyl)phenolCCCCOCC1=CC=C(O)C=C11503.2Standard non polar33892256
4-(Butoxymethyl)phenolCCCCOCC1=CC=C(O)C=C11575.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-(Butoxymethyl)phenol,1TMS,isomer #1CCCCOCC1=CC=C(O[Si](C)(C)C)C=C11606.1Semi standard non polar33892256
4-(Butoxymethyl)phenol,1TBDMS,isomer #1CCCCOCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C11840.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-(Butoxymethyl)phenol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-6900000000-05d3cfa83a1d97e9cbb52017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-(Butoxymethyl)phenol GC-MS (1 TMS) - 70eV, Positivesplash10-004i-5910000000-8dffa7fbfe7a66842b362017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-(Butoxymethyl)phenol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-(Butoxymethyl)phenol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Butoxymethyl)phenol 10V, Positive-QTOFsplash10-053r-1900000000-95d2c3be728875867dbc2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Butoxymethyl)phenol 20V, Positive-QTOFsplash10-0a4i-8900000000-64dc783414b479eefa0e2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Butoxymethyl)phenol 40V, Positive-QTOFsplash10-0a4i-9300000000-18c908e39539c3989d932016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Butoxymethyl)phenol 10V, Negative-QTOFsplash10-004i-1900000000-0e8d4ef159aae457d2b02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Butoxymethyl)phenol 20V, Negative-QTOFsplash10-00b9-3900000000-c45d132e708e0cef40592016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Butoxymethyl)phenol 40V, Negative-QTOFsplash10-006x-9200000000-0573a1331e83fe184a1a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Butoxymethyl)phenol 10V, Negative-QTOFsplash10-004i-1900000000-f220b843051275f4eba02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Butoxymethyl)phenol 20V, Negative-QTOFsplash10-0adl-4900000000-35cafc97775f8624707f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Butoxymethyl)phenol 40V, Negative-QTOFsplash10-0006-9200000000-938b608bfefa43b191502021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Butoxymethyl)phenol 10V, Positive-QTOFsplash10-0a4i-2900000000-e971644eb31d55c17ce22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Butoxymethyl)phenol 20V, Positive-QTOFsplash10-0a4l-9800000000-a320d2164c51d343c43c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Butoxymethyl)phenol 40V, Positive-QTOFsplash10-056r-9300000000-bace3d2fd9cd63df22ff2021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019620
KNApSAcK IDC00053978
Chemspider ID15131798
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14251857
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1881011
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .