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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:45:20 UTC

Update Date

2023-02-21 17:27:56 UTC

HMDB ID

HMDB0040218

Secondary Accession Numbers

HMDB40218

Metabolite Identification

Common Name

2-Phenoxyethyl isobutyrate

Description

2-Phenoxyethyl isobutyrate belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. 2-Phenoxyethyl isobutyrate is a sweet, floral, and fruity tasting compound. Based on a literature review very few articles have been published on 2-Phenoxyethyl isobutyrate.

Structure

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

HMDB0040218
     RDKit          3D
2-Phenoxyethyl isobutyrate
 31 31  0  0  0  0  0  0  0  0999 V2000
   -4.0173    0.3569   -2.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0305   -0.7208   -2.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7561   -1.5962   -1.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8124   -0.0934   -1.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6565   -0.3105   -2.3641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8439    0.7614   -0.7755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176    1.3736   -0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206    0.4384    0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3760    1.2226    0.8385 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5090    0.6479    1.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164    1.4398    1.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6487    0.8549    2.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8007   -0.5131    2.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7896   -1.3022    2.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6545   -0.7187    1.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5500    1.3404   -2.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2751    0.2086   -3.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9493    0.3353   -2.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7110   -1.3014   -3.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8333   -1.0494   -0.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3038   -2.6015   -1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8190   -1.6760   -1.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2190    2.0349   -0.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0816    2.0039    0.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7562   -0.1610   -0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0699   -0.2823    1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175    2.5038    1.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4435    1.4697    2.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6760   -0.9812    2.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8908   -2.3684    2.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8468   -1.3160    1.0728 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
M  END


  Mrv0541 05061311422D          

 15 15  0  0  0  0            999 V2000
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14  8  1  0  0  0  0
 14 11  1  0  0  0  0
 15  9  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040218

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(=O)OCCOC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H16O3/c1-10(2)12(13)15-9-8-14-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3

> <INCHI_KEY>
MJTPMXWJHPOWGH-UHFFFAOYSA-N

> <FORMULA>
C12H16O3

> <MOLECULAR_WEIGHT>
208.2536

> <EXACT_MASS>
208.109944378

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.22698947499629

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-phenoxyethyl 2-methylpropanoate

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
2.8101200739999994

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.84874303847552

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
57.16640000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-phenoxyethyl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0040218
     RDKit          3D
2-Phenoxyethyl isobutyrate
 31 31  0  0  0  0  0  0  0  0999 V2000
   -4.0173    0.3569   -2.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0305   -0.7208   -2.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7561   -1.5962   -1.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8124   -0.0934   -1.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6565   -0.3105   -2.3641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8439    0.7614   -0.7755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176    1.3736   -0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206    0.4384    0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3760    1.2226    0.8385 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5090    0.6479    1.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164    1.4398    1.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6487    0.8549    2.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8007   -0.5131    2.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7896   -1.3022    2.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6545   -0.7187    1.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5500    1.3404   -2.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2751    0.2086   -3.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9493    0.3353   -2.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7110   -1.3014   -3.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8333   -1.0494   -0.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3038   -2.6015   -1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8190   -1.6760   -1.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2190    2.0349   -0.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0816    2.0039    0.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7562   -0.1610   -0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0699   -0.2823    1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175    2.5038    1.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4435    1.4697    2.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6760   -0.9812    2.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8908   -2.3684    2.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8468   -1.3160    1.0728 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  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       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.671   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   11                                                       
CONECT    7    5   11                                                       
CONECT    8    9   14                                                       
CONECT    9    8   15                                                       
CONECT   10    1    2   12                                                  
CONECT   11    6    7   14                                                  
CONECT   12   10   13   15                                                  
CONECT   13   12                                                            
CONECT   14    8   11                                                       
CONECT   15    9   12                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0040218
HETATM    1  C1  UNL     1      -4.017   0.357  -2.902  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.030  -0.721  -2.434  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.756  -1.596  -1.462  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.812  -0.093  -1.868  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.657  -0.311  -2.364  1.00  0.00           O  
HETATM    6  O2  UNL     1      -1.844   0.761  -0.775  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.718   1.374  -0.211  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.321   0.438   0.309  1.00  0.00           C  
HETATM    9  O3  UNL     1       1.376   1.223   0.839  1.00  0.00           O  
HETATM   10  C7  UNL     1       2.509   0.648   1.406  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.516   1.440   1.912  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.649   0.855   2.480  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.801  -0.513   2.555  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.790  -1.302   2.047  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.655  -0.719   1.478  1.00  0.00           C  
HETATM   16  H1  UNL     1      -3.550   1.340  -2.715  1.00  0.00           H  
HETATM   17  H2  UNL     1      -4.275   0.209  -3.950  1.00  0.00           H  
HETATM   18  H3  UNL     1      -4.949   0.335  -2.303  1.00  0.00           H  
HETATM   19  H4  UNL     1      -2.711  -1.301  -3.333  1.00  0.00           H  
HETATM   20  H5  UNL     1      -3.833  -1.049  -0.500  1.00  0.00           H  
HETATM   21  H6  UNL     1      -3.304  -2.602  -1.343  1.00  0.00           H  
HETATM   22  H7  UNL     1      -4.819  -1.676  -1.835  1.00  0.00           H  
HETATM   23  H8  UNL     1      -0.219   2.035  -0.963  1.00  0.00           H  
HETATM   24  H9  UNL     1      -1.082   2.004   0.639  1.00  0.00           H  
HETATM   25  H10 UNL     1       0.756  -0.161  -0.515  1.00  0.00           H  
HETATM   26  H11 UNL     1      -0.070  -0.282   1.057  1.00  0.00           H  
HETATM   27  H12 UNL     1       3.418   2.504   1.864  1.00  0.00           H  
HETATM   28  H13 UNL     1       5.444   1.470   2.879  1.00  0.00           H  
HETATM   29  H14 UNL     1       5.676  -0.981   2.994  1.00  0.00           H  
HETATM   30  H15 UNL     1       3.891  -2.368   2.097  1.00  0.00           H  
HETATM   31  H16 UNL     1       1.847  -1.316   1.073  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    4   19
CONECT    3   20   21   22
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8   23   24
CONECT    8    9   25   26
CONECT    9   10
CONECT   10   11   11   15
CONECT   11   12   27
CONECT   12   13   13   28
CONECT   13   14   29
CONECT   14   15   15   30
CONECT   15   31
END

HMDB0040218
     RDKit          3D
2-Phenoxyethyl isobutyrate
 31 31  0  0  0  0  0  0  0  0999 V2000
   -4.0173    0.3569   -2.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0305   -0.7208   -2.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7561   -1.5962   -1.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8124   -0.0934   -1.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6565   -0.3105   -2.3641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8439    0.7614   -0.7755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176    1.3736   -0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206    0.4384    0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3760    1.2226    0.8385 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5090    0.6479    1.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164    1.4398    1.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6487    0.8549    2.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8007   -0.5131    2.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7896   -1.3022    2.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6545   -0.7187    1.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5500    1.3404   -2.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2751    0.2086   -3.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9493    0.3353   -2.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7110   -1.3014   -3.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8333   -1.0494   -0.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3038   -2.6015   -1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8190   -1.6760   -1.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2190    2.0349   -0.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0816    2.0039    0.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7562   -0.1610   -0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0699   -0.2823    1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175    2.5038    1.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4435    1.4697    2.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6760   -0.9812    2.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8908   -2.3684    2.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8468   -1.3160    1.0728 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Phenoxyethyl isobutyric acid	Generator
2-Phenoxyethyl 2-methylpropanoate	HMDB
beta-Phenoxyethyl iso-butyrate	HMDB
Ethylene glycol monophenyl ether isobutyrate	HMDB
Ethylene glycol monophenylether isobutyrate	HMDB
FEMA 2873	HMDB
Isobutyric acid, 2-phenoxyethyl ester	HMDB
Isobutyric acid, 2-phenoxyethyl ester (6ci,8ci)	HMDB
Phenoxy ethyl isobutyrate	HMDB
Phenoxyethyl isobutyrate	HMDB
Propanoic acid, 2-methyl-, 2-phenoxyethyl ester	HMDB
2-Phenoxyethyl 2-methylpropanoic acid	Generator
2-Phenoxyethyl isobutyrate	MeSH

Chemical Formula

C₁₂H₁₆O₃

Average Molecular Weight

208.2536

Monoisotopic Molecular Weight

208.109944378

IUPAC Name

2-phenoxyethyl 2-methylpropanoate

Traditional Name

2-phenoxyethyl 2-methylpropanoate

CAS Registry Number

103-60-6

SMILES

CC(C)C(=O)OCCOC1=CC=CC=C1

InChI Identifier

InChI=1S/C12H16O3/c1-10(2)12(13)15-9-8-14-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3

InChI Key

MJTPMXWJHPOWGH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Organoleptic effect

Taste

Sweet

Odor

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0040218)
Cell membrane (HMDB: HMDB0040218)

Source

Exogenous

Exogenous (HMDB: HMDB0040218)

Food

Food (HMDB: HMDB0040218)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0040218)

Biological role

Nutrient (HMDB: HMDB0040218)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	125.00 to 127.00 °C. @ 4.00 mm Hg	The Good Scents Company Information System
Water Solubility	210 mg/L @ 20 °C (exp)	The Good Scents Company Information System
LogP	2.615 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.13 g/L	ALOGPS
logP	2.93	ALOGPS
logP	2.81	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	57.17 m³·mol⁻¹	ChemAxon
Polarizability	23.23 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]+	147.792	31661259
DarkChem	[M-H]-	144.167	31661259
DeepCCS	[M+H]+	145.597	30932474
DeepCCS	[M-H]-	142.833	30932474
DeepCCS	[M-2H]-	179.02	30932474
DeepCCS	[M+Na]+	154.558	30932474
AllCCS	[M+H]+	146.2	32859911
AllCCS	[M+H-H2O]+	142.4	32859911
AllCCS	[M+NH4]+	149.8	32859911
AllCCS	[M+Na]+	150.8	32859911
AllCCS	[M-H]-	150.4	32859911
AllCCS	[M+Na-2H]-	151.0	32859911
AllCCS	[M+HCOO]-	151.8	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.	6.61 minutes	32390414
Predicted by Siyang on May 30, 2022	15.8632 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.39 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	24.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2437.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	516.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	195.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	287.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	213.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	664.4 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	800.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	77.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1311.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	513.8 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	1419.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	420.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	443.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	434.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	444.2 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	11.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Phenoxyethyl isobutyrate	CC(C)C(=O)OCCOC1=CC=CC=C1	2164.6	Standard polar	33892256
2-Phenoxyethyl isobutyrate	CC(C)C(=O)OCCOC1=CC=CC=C1	1525.9	Standard non polar	33892256
2-Phenoxyethyl isobutyrate	CC(C)C(=O)OCCOC1=CC=CC=C1	1537.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 2-Phenoxyethyl isobutyrate EI-B (Non-derivatized)	splash10-014l-9500000000-69ef91cea075b4387062	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Phenoxyethyl isobutyrate EI-B (Non-derivatized)	splash10-014l-9500000000-69ef91cea075b4387062	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenoxyethyl isobutyrate GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-9100000000-729cde9a2e8af0707f63	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenoxyethyl isobutyrate 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-Phenoxyethyl isobutyrate 10V, Positive-QTOF	splash10-0ab9-9670000000-f29c79f8418426fd93fb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenoxyethyl isobutyrate 20V, Positive-QTOF	splash10-00di-9410000000-343e1d898f04b51f5296	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenoxyethyl isobutyrate 40V, Positive-QTOF	splash10-006y-9000000000-416944d0731997b23dc9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenoxyethyl isobutyrate 10V, Negative-QTOF	splash10-0a4r-9140000000-6de11885a4bc90ff0be2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenoxyethyl isobutyrate 20V, Negative-QTOF	splash10-0006-9110000000-d969163518ec097388b5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenoxyethyl isobutyrate 40V, Negative-QTOF	splash10-0006-9000000000-10ddcda12544fa1816ec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenoxyethyl isobutyrate 10V, Positive-QTOF	splash10-00dj-9820000000-e2eaf26e861e20f8ee22	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenoxyethyl isobutyrate 20V, Positive-QTOF	splash10-00dm-9300000000-0a748f948630ca9def6c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenoxyethyl isobutyrate 40V, Positive-QTOF	splash10-004i-9000000000-7c48db89486ba3add8df	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenoxyethyl isobutyrate 10V, Negative-QTOF	splash10-000i-9000000000-ffaabf10a1c1d2a324ad	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenoxyethyl isobutyrate 20V, Negative-QTOF	splash10-000f-9000000000-74dd31de5ec07c739239	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenoxyethyl isobutyrate 40V, Negative-QTOF	splash10-00dl-9000000000-7e794a9cb825b70b9bcc	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

FDB019930

KNApSAcK ID

Not Available

Chemspider ID

54966

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61005

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1031511

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-Phenoxyethyl isobutyrate (HMDB0040218)

MOL for HMDB0040218 (2-Phenoxyethyl isobutyrate)

3D MOL for HMDB0040218 (2-Phenoxyethyl isobutyrate)

3D SDF for HMDB0040218 (2-Phenoxyethyl isobutyrate)

3D-SDF for HMDB0040218 (2-Phenoxyethyl isobutyrate)

PDB for HMDB0040218 (2-Phenoxyethyl isobutyrate)

3D PDB for HMDB0040218 (2-Phenoxyethyl isobutyrate)

SMILES for HMDB0040218 (2-Phenoxyethyl isobutyrate)

INCHI for HMDB0040218 (2-Phenoxyethyl isobutyrate)

Structure for HMDB0040218 (2-Phenoxyethyl isobutyrate)

3D Structure for HMDB0040218 (2-Phenoxyethyl isobutyrate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra