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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:17:39 UTC

Update Date

2023-02-21 17:25:20 UTC

HMDB ID

HMDB0036240

Secondary Accession Numbers

HMDB36240

Metabolite Identification

Common Name

Methyl 4-tert-butylphenylacetate

Description

Methyl 4-tert-butylphenylacetate belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Methyl 4-tert-butylphenylacetate is a fruity, honey, and hyacinth tasting compound. Based on a literature review very few articles have been published on Methyl 4-tert-butylphenylacetate.

Structure

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

HMDB0036240
     RDKit          3D
Methyl 4-tert-butylphenylacetate
 33 33  0  0  0  0  0  0  0  0999 V2000
    5.9489   -1.1813   -0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0235   -0.1829    0.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6629   -0.2385    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0880   -1.3020   -0.2718 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8117    0.9556    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740    0.6693    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6356    0.1746    1.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7221   -0.0782    1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4148    0.1581    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8736   -0.0906   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2687   -0.3261   -1.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6142    1.1864    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3620   -1.1816    0.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6889    0.6502   -1.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6907    0.9077   -0.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4256   -1.5200    0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5921   -2.0115   -0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7896   -0.7102   -0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1318    1.3109    1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1338    1.7505   -0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460   -0.0247    2.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2979   -0.4723    2.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7505   -1.1568   -2.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3897   -0.4957   -1.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1836    0.6544   -2.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5291    1.3462   -0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8105    1.1983    1.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9358    2.0369    0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4803   -1.2436    0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8963   -2.1507    0.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2843   -0.7772    1.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1852    0.8457   -1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2332    1.2989   -1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  9 14  1  0
 14 15  2  0
 15  6  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  5 19  1  0
  5 20  1  0
  7 21  1  0
  8 22  1  0
 11 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
M  END


  Mrv0541 05061308572D          

 15 15  0  0  0  0            999 V2000
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  3  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  2  0  0  0  0
 15  4  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036240

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)CC1=CC=C(C=C1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C13H18O2/c1-13(2,3)11-7-5-10(6-8-11)9-12(14)15-4/h5-8H,9H2,1-4H3

> <INCHI_KEY>
HXVTYMWVMVKVTF-UHFFFAOYSA-N

> <FORMULA>
C13H18O2

> <MOLECULAR_WEIGHT>
206.2808

> <EXACT_MASS>
206.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.871899385499592

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-(4-tert-butylphenyl)acetate

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
3.301944432

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.077444099608542

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
60.80060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-(4-tert-butylphenyl)acetate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0036240
     RDKit          3D
Methyl 4-tert-butylphenylacetate
 33 33  0  0  0  0  0  0  0  0999 V2000
    5.9489   -1.1813   -0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0235   -0.1829    0.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6629   -0.2385    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0880   -1.3020   -0.2718 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8117    0.9556    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740    0.6693    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6356    0.1746    1.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7221   -0.0782    1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4148    0.1581    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8736   -0.0906   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2687   -0.3261   -1.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6142    1.1864    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3620   -1.1816    0.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6889    0.6502   -1.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6907    0.9077   -0.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4256   -1.5200    0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5921   -2.0115   -0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7896   -0.7102   -0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1318    1.3109    1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1338    1.7505   -0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460   -0.0247    2.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2979   -0.4723    2.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7505   -1.1568   -2.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3897   -0.4957   -1.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1836    0.6544   -2.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5291    1.3462   -0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8105    1.1983    1.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9358    2.0369    0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4803   -1.2436    0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8963   -2.1507    0.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2843   -0.7772    1.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1852    0.8457   -1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2332    1.2989   -1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  9 14  1  0
 14 15  2  0
 15  6  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  5 19  1  0
  5 20  1  0
  7 21  1  0
  8 22  1  0
 11 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 13 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       1.334   5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.206   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.874   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -3.080   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       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   13                                                            
CONECT    3   13                                                            
CONECT    4   15                                                            
CONECT    5    7   10                                                       
CONECT    6    8   10                                                       
CONECT    7    5   11                                                       
CONECT    8    6   11                                                       
CONECT    9   10   12                                                       
CONECT   10    5    6    9                                                  
CONECT   11    7    8   13                                                  
CONECT   12    9   14   15                                                  
CONECT   13    1    2    3   11                                             
CONECT   14   12                                                            
CONECT   15    4   12                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0036240
HETATM    1  C1  UNL     1       5.949  -1.181  -0.232  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.024  -0.183   0.030  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.663  -0.238   0.013  1.00  0.00           C  
HETATM    4  O2  UNL     1       3.088  -1.302  -0.272  1.00  0.00           O  
HETATM    5  C3  UNL     1       2.812   0.956   0.328  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.374   0.669   0.232  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.636   0.175   1.283  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.722  -0.078   1.185  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.415   0.158   0.007  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.874  -0.091  -0.123  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.269  -0.326  -1.549  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.614   1.186   0.314  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.362  -1.182   0.790  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.689   0.650  -1.051  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.691   0.908  -0.956  1.00  0.00           C  
HETATM   16  H1  UNL     1       6.426  -1.520   0.737  1.00  0.00           H  
HETATM   17  H2  UNL     1       5.592  -2.011  -0.833  1.00  0.00           H  
HETATM   18  H3  UNL     1       6.790  -0.710  -0.816  1.00  0.00           H  
HETATM   19  H4  UNL     1       3.132   1.311   1.331  1.00  0.00           H  
HETATM   20  H5  UNL     1       3.134   1.751  -0.380  1.00  0.00           H  
HETATM   21  H6  UNL     1       1.146  -0.025   2.217  1.00  0.00           H  
HETATM   22  H7  UNL     1      -1.298  -0.472   2.014  1.00  0.00           H  
HETATM   23  H8  UNL     1      -2.750  -1.157  -2.039  1.00  0.00           H  
HETATM   24  H9  UNL     1      -4.390  -0.496  -1.544  1.00  0.00           H  
HETATM   25  H10 UNL     1      -3.184   0.654  -2.095  1.00  0.00           H  
HETATM   26  H11 UNL     1      -4.529   1.346  -0.289  1.00  0.00           H  
HETATM   27  H12 UNL     1      -3.810   1.198   1.387  1.00  0.00           H  
HETATM   28  H13 UNL     1      -2.936   2.037   0.045  1.00  0.00           H  
HETATM   29  H14 UNL     1      -4.480  -1.244   0.621  1.00  0.00           H  
HETATM   30  H15 UNL     1      -2.896  -2.151   0.642  1.00  0.00           H  
HETATM   31  H16 UNL     1      -3.284  -0.777   1.838  1.00  0.00           H  
HETATM   32  H17 UNL     1      -1.185   0.846  -1.966  1.00  0.00           H  
HETATM   33  H18 UNL     1       1.233   1.299  -1.793  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   19   20
CONECT    6    7    7   15
CONECT    7    8   21
CONECT    8    9    9   22
CONECT    9   10   14
CONECT   10   11   12   13
CONECT   11   23   24   25
CONECT   12   26   27   28
CONECT   13   29   30   31
CONECT   14   15   15   32
CONECT   15   33
END

HMDB0036240
     RDKit          3D
Methyl 4-tert-butylphenylacetate
 33 33  0  0  0  0  0  0  0  0999 V2000
    5.9489   -1.1813   -0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0235   -0.1829    0.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6629   -0.2385    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0880   -1.3020   -0.2718 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8117    0.9556    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740    0.6693    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6356    0.1746    1.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7221   -0.0782    1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4148    0.1581    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8736   -0.0906   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2687   -0.3261   -1.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6142    1.1864    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3620   -1.1816    0.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6889    0.6502   -1.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6907    0.9077   -0.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4256   -1.5200    0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5921   -2.0115   -0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7896   -0.7102   -0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1318    1.3109    1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1338    1.7505   -0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460   -0.0247    2.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2979   -0.4723    2.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7505   -1.1568   -2.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3897   -0.4957   -1.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1836    0.6544   -2.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5291    1.3462   -0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8105    1.1983    1.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9358    2.0369    0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4803   -1.2436    0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8963   -2.1507    0.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2843   -0.7772    1.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1852    0.8457   -1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2332    1.2989   -1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  9 14  1  0
 14 15  2  0
 15  6  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  5 19  1  0
  5 20  1  0
  7 21  1  0
  8 22  1  0
 11 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl 4-tert-butylphenylacetic acid	Generator
Acetic acid, (P-tert-butylphenyl)-, methyl ester	HMDB
Benzeneacetic acid, 4-(1,1-dimethylethyl)-, methyl ester	HMDB
FEMA 2690	HMDB
Methyl 4-(1,1-dimethylethyl)benzeneacetate	HMDB
Methyl P-tert-butylphenylacetate	HMDB
Methyl 2-(4-tert-butylphenyl)acetic acid	Generator

Chemical Formula

C₁₃H₁₈O₂

Average Molecular Weight

206.2808

Monoisotopic Molecular Weight

206.13067982

IUPAC Name

methyl 2-(4-tert-butylphenyl)acetate

Traditional Name

methyl 2-(4-tert-butylphenyl)acetate

CAS Registry Number

3549-23-3

SMILES

COC(=O)CC1=CC=C(C=C1)C(C)(C)C

InChI Identifier

InChI=1S/C13H18O2/c1-13(2,3)11-7-5-10(6-8-11)9-12(14)15-4/h5-8H,9H2,1-4H3

InChI Key

HXVTYMWVMVKVTF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
Methyl ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
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

Cellular substructure

Source

Endogenous

Endogenous (HMDB: HMDB0036240)

Exogenous

Food

Food (HMDB: HMDB0036240)

Exogenous (HMDB: HMDB0036240)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0036240)

Role

Biological role

Energy source (HMDB: HMDB0036240)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036240)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0036240)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	106.00 to 107.00 °C. @ 2.00 mm Hg	The Good Scents Company Information System
Water Solubility	0 slightly	The Good Scents Company Information System
LogP	3.654 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.013 g/L	ALOGPS
logP	4.15	ALOGPS
logP	3.3	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	60.8 m³·mol⁻¹	ChemAxon
Polarizability	23.87 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	150.245	31661259
DarkChem	[M-H]-	150.145	31661259
DeepCCS	[M+H]+	154.246	30932474
DeepCCS	[M-H]-	151.86	30932474
DeepCCS	[M-2H]-	184.882	30932474
DeepCCS	[M+Na]+	160.311	30932474
AllCCS	[M+H]+	145.5	32859911
AllCCS	[M+H-H2O]+	141.5	32859911
AllCCS	[M+NH4]+	149.2	32859911
AllCCS	[M+Na]+	150.3	32859911
AllCCS	[M-H]-	151.0	32859911
AllCCS	[M+Na-2H]-	151.7	32859911
AllCCS	[M+HCOO]-	152.4	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.	7.94 minutes	32390414
Predicted by Siyang on May 30, 2022	17.7258 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.36 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2625.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	596.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	220.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	351.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	190.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	729.5 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	826.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	88.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1453.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	634.7 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	1480.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	440.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	420.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	428.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	455.3 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	8.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl 4-tert-butylphenylacetate	COC(=O)CC1=CC=C(C=C1)C(C)(C)C	2006.4	Standard polar	33892256
Methyl 4-tert-butylphenylacetate	COC(=O)CC1=CC=C(C=C1)C(C)(C)C	1427.5	Standard non polar	33892256
Methyl 4-tert-butylphenylacetate	COC(=O)CC1=CC=C(C=C1)C(C)(C)C	1526.1	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 - Methyl 4-tert-butylphenylacetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-1900000000-6b418aed0eecb8d95d46	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 4-tert-butylphenylacetate 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 - Methyl 4-tert-butylphenylacetate 10V, Positive-QTOF	splash10-056r-0960000000-f4afc89367e0f9f68a06	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 4-tert-butylphenylacetate 20V, Positive-QTOF	splash10-056r-0950000000-0324057687c47dcf96c4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 4-tert-butylphenylacetate 40V, Positive-QTOF	splash10-056r-1900000000-a11415551f2ca389a7ba	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 4-tert-butylphenylacetate 10V, Negative-QTOF	splash10-0a4i-0490000000-859202ea758240e085cb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 4-tert-butylphenylacetate 20V, Negative-QTOF	splash10-0ab9-0980000000-b7706fc9f5c170dc8eba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 4-tert-butylphenylacetate 40V, Negative-QTOF	splash10-05fr-0900000000-27b4170956f2b1e1db5e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 4-tert-butylphenylacetate 10V, Negative-QTOF	splash10-0a4i-0490000000-2aa4db11ffc0e38e9ae6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 4-tert-butylphenylacetate 20V, Negative-QTOF	splash10-0002-0910000000-636199144c4fb77e1a8f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 4-tert-butylphenylacetate 40V, Negative-QTOF	splash10-0002-1900000000-6e316456769f7fe3ee30	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 4-tert-butylphenylacetate 10V, Positive-QTOF	splash10-0a4i-0690000000-868892d34bd5bd788de1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 4-tert-butylphenylacetate 20V, Positive-QTOF	splash10-0a4m-6910000000-1769b4f3f321e545e8ff	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 4-tert-butylphenylacetate 40V, Positive-QTOF	splash10-0pb9-9200000000-fa8181cbe0061482aeed	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+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

FDB015098

KNApSAcK ID

Not Available

Chemspider ID

526437

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

605629

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1028501

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 Methyl 4-tert-butylphenylacetate (HMDB0036240)

MOL for HMDB0036240 (Methyl 4-tert-butylphenylacetate)

3D MOL for HMDB0036240 (Methyl 4-tert-butylphenylacetate)

3D SDF for HMDB0036240 (Methyl 4-tert-butylphenylacetate)

3D-SDF for HMDB0036240 (Methyl 4-tert-butylphenylacetate)

PDB for HMDB0036240 (Methyl 4-tert-butylphenylacetate)

3D PDB for HMDB0036240 (Methyl 4-tert-butylphenylacetate)

SMILES for HMDB0036240 (Methyl 4-tert-butylphenylacetate)

INCHI for HMDB0036240 (Methyl 4-tert-butylphenylacetate)

Structure for HMDB0036240 (Methyl 4-tert-butylphenylacetate)

3D Structure for HMDB0036240 (Methyl 4-tert-butylphenylacetate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra