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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:18:25 UTC

Update Date

2023-02-21 17:28:54 UTC

HMDB ID

HMDB0041615

Secondary Accession Numbers

HMDB41615

Metabolite Identification

Common Name

Phenethyl isoamyl ether

Description

Phenethyl isoamyl ether belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Phenethyl isoamyl ether is a cool, fresh, and green tasting compound. Phenethyl isoamyl ether is found, on average, in the highest concentration within beer. This could make phenethyl isoamyl ether a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Phenethyl isoamyl ether.

Structure

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

HMDB0041615
     RDKit          3D
Phenethyl isoamyl ether
 34 34  0  0  0  0  0  0  0  0999 V2000
   -4.9339    0.5775    0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5154    0.4107   -0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5127   -0.3982   -1.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7462   -0.2631    0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2881   -0.4724    0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7548    0.7856    0.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5773    0.7366   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599    0.1216    0.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    0.1440    0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3012   -0.9348   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5828   -0.9322   -0.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598    0.1104   -0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9844    1.1761    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7097    1.2022    0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.6290    0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6249   -0.1206   -0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0694    0.3841    1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0341    1.3861   -0.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4898   -0.2502   -1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4018   -1.4807   -1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7452    0.0015   -2.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7439    0.4391    1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2376   -1.1933    1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2615   -1.1300   -0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8094   -1.0009    1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9157    1.7940   -0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7555    0.2044   -1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786    0.7757    1.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272   -0.9267    1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6685   -1.8053   -0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9240   -1.7854   -1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4770    0.1008   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6611    2.0067    0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3782    2.0715    1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
M  END

HMDB0041615
     RDKit          3D
Phenethyl isoamyl ether
 34 34  0  0  0  0  0  0  0  0999 V2000
   -4.9339    0.5775    0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5154    0.4107   -0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5127   -0.3982   -1.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7462   -0.2631    0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2881   -0.4724    0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7548    0.7856    0.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5773    0.7366   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599    0.1216    0.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    0.1440    0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3012   -0.9348   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5828   -0.9322   -0.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598    0.1104   -0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9844    1.1761    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7097    1.2022    0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.6290    0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6249   -0.1206   -0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0694    0.3841    1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0341    1.3861   -0.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4898   -0.2502   -1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4018   -1.4807   -1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7452    0.0015   -2.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7439    0.4391    1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2376   -1.1933    1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2615   -1.1300   -0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8094   -1.0009    1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9157    1.7940   -0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7555    0.2044   -1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786    0.7757    1.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272   -0.9267    1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6685   -1.8053   -0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9240   -1.7854   -1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4770    0.1008   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6611    2.0067    0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3782    2.0715    1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
M  END

HEADER    PROTEIN                                 20-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUL-19         0                                  
HETATM    1  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.335   3.080   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   12                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   13                                                       
CONECT    7    5   13                                                       
CONECT    8   10   12                                                       
CONECT    9   11   13                                                       
CONECT   10    8   14                                                       
CONECT   11    9   14                                                       
CONECT   12    1    2    8                                                  
CONECT   13    6    7    9                                                  
CONECT   14   10   11                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0041615
HETATM    1  C1  UNL     1      -4.934   0.577   0.253  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.515   0.411  -0.209  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.513  -0.398  -1.475  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.746  -0.263   0.908  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.288  -0.472   0.523  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.755   0.786   0.270  1.00  0.00           O  
HETATM    7  C6  UNL     1       0.577   0.737  -0.094  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.460   0.122   0.963  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.858   0.144   0.417  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.301  -0.935  -0.313  1.00  0.00           C  
HETATM   11  C10 UNL     1       4.583  -0.932  -0.823  1.00  0.00           C  
HETATM   12  C11 UNL     1       5.460   0.110  -0.639  1.00  0.00           C  
HETATM   13  C12 UNL     1       4.984   1.176   0.097  1.00  0.00           C  
HETATM   14  C13 UNL     1       3.710   1.202   0.619  1.00  0.00           C  
HETATM   15  H1  UNL     1      -5.250   1.629   0.064  1.00  0.00           H  
HETATM   16  H2  UNL     1      -5.625  -0.121  -0.268  1.00  0.00           H  
HETATM   17  H3  UNL     1      -5.069   0.384   1.340  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.034   1.386  -0.417  1.00  0.00           H  
HETATM   19  H5  UNL     1      -4.490  -0.250  -1.982  1.00  0.00           H  
HETATM   20  H6  UNL     1      -3.402  -1.481  -1.304  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.745   0.001  -2.174  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.744   0.439   1.768  1.00  0.00           H  
HETATM   23  H9  UNL     1      -3.238  -1.193   1.218  1.00  0.00           H  
HETATM   24  H10 UNL     1      -1.261  -1.130  -0.363  1.00  0.00           H  
HETATM   25  H11 UNL     1      -0.809  -1.001   1.349  1.00  0.00           H  
HETATM   26  H12 UNL     1       0.916   1.794  -0.215  1.00  0.00           H  
HETATM   27  H13 UNL     1       0.755   0.204  -1.046  1.00  0.00           H  
HETATM   28  H14 UNL     1       1.479   0.776   1.858  1.00  0.00           H  
HETATM   29  H15 UNL     1       1.227  -0.927   1.178  1.00  0.00           H  
HETATM   30  H16 UNL     1       2.668  -1.805  -0.506  1.00  0.00           H  
HETATM   31  H17 UNL     1       4.924  -1.785  -1.396  1.00  0.00           H  
HETATM   32  H18 UNL     1       6.477   0.101  -1.050  1.00  0.00           H  
HETATM   33  H19 UNL     1       5.661   2.007   0.252  1.00  0.00           H  
HETATM   34  H20 UNL     1       3.378   2.072   1.197  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    4   18
CONECT    3   19   20   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7
CONECT    7    8   26   27
CONECT    8    9   28   29
CONECT    9   10   10   14
CONECT   10   11   30
CONECT   11   12   12   31
CONECT   12   13   32
CONECT   13   14   14   33
CONECT   14   34
END

HMDB0041615
     RDKit          3D
Phenethyl isoamyl ether
 34 34  0  0  0  0  0  0  0  0999 V2000
   -4.9339    0.5775    0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5154    0.4107   -0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5127   -0.3982   -1.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7462   -0.2631    0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2881   -0.4724    0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7548    0.7856    0.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5773    0.7366   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599    0.1216    0.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    0.1440    0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3012   -0.9348   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5828   -0.9322   -0.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598    0.1104   -0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9844    1.1761    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7097    1.2022    0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.6290    0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6249   -0.1206   -0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0694    0.3841    1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0341    1.3861   -0.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4898   -0.2502   -1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4018   -1.4807   -1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7452    0.0015   -2.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7439    0.4391    1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2376   -1.1933    1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2615   -1.1300   -0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8094   -1.0009    1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9157    1.7940   -0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7555    0.2044   -1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786    0.7757    1.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272   -0.9267    1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6685   -1.8053   -0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9240   -1.7854   -1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4770    0.1008   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6611    2.0067    0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3782    2.0715    1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Phenylethanol	HMDB
3-Methylbutyl ether	HMDB
Isoamyl phenethyl ether	HMDB
[2-(3-Methylbutoxy)ethyl]benzene, 9ci	HMDB

Chemical Formula

C₁₃H₂₀O

Average Molecular Weight

192.302

Monoisotopic Molecular Weight

192.151415264

IUPAC Name

[2-(3-methylbutoxy)ethyl]benzene

Traditional Name

[2-(3-methylbutoxy)ethyl]benzene

CAS Registry Number

56011-02-0

SMILES

CC(C)CCOCCC1=CC=CC=C1

InChI Identifier

InChI=1S/C13H20O/c1-12(2)8-10-14-11-9-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3

InChI Key

BHQBQWOZHYUVTL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

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: HMDB0041615)
Cell membrane (HMDB: HMDB0041615)

Source

Exogenous

Food

Food (HMDB: HMDB0041615)

Beverage

Fermented beverage

Beer (FooDB: FOOD00268)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0041615)

Biological role

Nutrient (HMDB: HMDB0041615)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	109.00 to 110.00 °C. @ 8.00 mm Hg	The Good Scents Company Information System
Water Solubility	13.49 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.009 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0031 g/L	ALOGPS
logP	4.14	ALOGPS
logP	3.75	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	60.8 m³·mol⁻¹	ChemAxon
Polarizability	24.15 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]+	145.997	31661259
DarkChem	[M-H]-	142.795	31661259
DeepCCS	[M+H]+	148.006	30932474
DeepCCS	[M-H]-	144.178	30932474
DeepCCS	[M-2H]-	181.959	30932474
DeepCCS	[M+Na]+	157.622	30932474
AllCCS	[M+H]+	144.3	32859911
AllCCS	[M+H-H2O]+	140.4	32859911
AllCCS	[M+NH4]+	148.0	32859911
AllCCS	[M+Na]+	149.1	32859911
AllCCS	[M-H]-	150.6	32859911
AllCCS	[M+Na-2H]-	151.5	32859911
AllCCS	[M+HCOO]-	152.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phenethyl isoamyl ether	CC(C)CCOCCC1=CC=CC=C1	1705.1	Standard polar	33892256
Phenethyl isoamyl ether	CC(C)CCOCCC1=CC=CC=C1	1383.7	Standard non polar	33892256
Phenethyl isoamyl ether	CC(C)CCOCCC1=CC=CC=C1	1416.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Phenethyl isoamyl ether EI-B (Non-derivatized)	splash10-0006-9200000000-96a5ee8af514cf724658	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Phenethyl isoamyl ether EI-B (Non-derivatized)	splash10-0006-9200000000-96a5ee8af514cf724658	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phenethyl isoamyl ether GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9200000000-43e887acc8e19081d7f7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phenethyl isoamyl ether GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phenethyl isoamyl ether 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 - Phenethyl isoamyl ether 10V, Positive-QTOF	splash10-0006-2900000000-7f7b51df0d7e100a53ea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl isoamyl ether 20V, Positive-QTOF	splash10-0ab9-7900000000-917c2670f276ea51cfdc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl isoamyl ether 40V, Positive-QTOF	splash10-0a4i-9300000000-ef1cd21357a0851df930	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl isoamyl ether 10V, Negative-QTOF	splash10-0006-2900000000-fe9464520e4ec1bdc5bb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl isoamyl ether 20V, Negative-QTOF	splash10-0006-7900000000-c8b00f372c36984e26f5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl isoamyl ether 40V, Negative-QTOF	splash10-059f-9200000000-b61d1e8bd11bb20d9cfe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl isoamyl ether 10V, Positive-QTOF	splash10-052f-5900000000-537cb2d64d3bc30ef743	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl isoamyl ether 20V, Positive-QTOF	splash10-0a4i-8900000000-eba63c322335a94b1c53	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl isoamyl ether 40V, Positive-QTOF	splash10-0a4i-9600000000-e752b6241e5936d0ed5d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl isoamyl ether 10V, Negative-QTOF	splash10-000f-5900000000-617ad73b1a9efd15f3b0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl isoamyl ether 20V, Negative-QTOF	splash10-000l-9400000000-878bca1c7e993c8d5f9f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl isoamyl ether 40V, Negative-QTOF	splash10-002f-9100000000-4f5ec2c675f82d4b3d56	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

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

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021775

KNApSAcK ID

Not Available

Chemspider ID

83048

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91978

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1019291

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 Phenethyl isoamyl ether (HMDB0041615)

MOL for HMDB0041615 (Phenethyl isoamyl ether)

3D MOL for HMDB0041615 (Phenethyl isoamyl ether)

3D SDF for HMDB0041615 (Phenethyl isoamyl ether)

3D-SDF for HMDB0041615 (Phenethyl isoamyl ether)

PDB for HMDB0041615 (Phenethyl isoamyl ether)

3D PDB for HMDB0041615 (Phenethyl isoamyl ether)

SMILES for HMDB0041615 (Phenethyl isoamyl ether)

INCHI for HMDB0041615 (Phenethyl isoamyl ether)

Structure for HMDB0041615 (Phenethyl isoamyl ether)

3D Structure for HMDB0041615 (Phenethyl isoamyl ether)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra