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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:55:40 UTC

Update Date

2023-02-21 17:24:32 UTC

HMDB ID

HMDB0034991

Secondary Accession Numbers

HMDB34991

Metabolite Identification

Common Name

4-Methoxybenzyl butanoate

Description

4-Methoxybenzyl butanoate belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. 4-Methoxybenzyl butanoate is a sweet, anisic, and buttery tasting compound. Based on a literature review very few articles have been published on 4-Methoxybenzyl butanoate.

Structure

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

HMDB0034991
     RDKit          3D
4-Methoxybenzyl butanoate
 31 31  0  0  0  0  0  0  0  0999 V2000
   -4.6398    0.3440   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2617   -0.4066   -1.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0754   -1.3101   -1.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9701   -0.4259   -0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2622    0.1903   -1.4326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6647   -0.2343    0.7449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6469    0.5748    1.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7110    0.2113    0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7461    1.0838    1.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0475    0.8208    0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3306   -0.3432    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6357   -0.6243   -0.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6432    0.3048    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3322   -1.2437   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0539   -0.9451    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0184   -0.3540    0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4862    1.0240   -0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7667    0.9188    0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9873    0.3594   -2.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1168   -0.9999   -1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7901   -1.8791   -1.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3643   -2.0034   -0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914    1.6536    1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6860    0.4849    2.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5484    2.0261    1.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8406    1.5063    0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6141    0.5185    1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5452    1.2556   -0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6315   -0.1207   -0.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5739   -2.1469   -0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2742   -1.6440   -0.1027 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 15  8  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  7 23  1  0
  7 24  1  0
  9 25  1  0
 10 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
M  END


  Mrv0541 05061308102D          

 15 15  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
    3.5724    6.1875    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
    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
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   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
  3  1  1  0  0  0  0
  4  3  1  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  4  1  0  0  0  0
 13 12  2  0  0  0  0
 14  2  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>
HMDB0034991

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(=O)OCC1=CC=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H16O3/c1-3-4-12(13)15-9-10-5-7-11(14-2)8-6-10/h5-8H,3-4,9H2,1-2H3

> <INCHI_KEY>
MEPOOZLETHNMSR-UHFFFAOYSA-N

> <FORMULA>
C12H16O3

> <MOLECULAR_WEIGHT>
208.2536

> <EXACT_MASS>
208.109944378

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.137483980939255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4-methoxyphenyl)methyl butanoate

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
2.6344547053333334

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.822269095061517

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
57.71650000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4-methoxyphenyl)methyl butanoate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0034991
     RDKit          3D
4-Methoxybenzyl butanoate
 31 31  0  0  0  0  0  0  0  0999 V2000
   -4.6398    0.3440   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2617   -0.4066   -1.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0754   -1.3101   -1.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9701   -0.4259   -0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2622    0.1903   -1.4326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6647   -0.2343    0.7449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6469    0.5748    1.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7110    0.2113    0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7461    1.0838    1.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0475    0.8208    0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3306   -0.3432    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6357   -0.6243   -0.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6432    0.3048    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3322   -1.2437   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0539   -0.9451    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0184   -0.3540    0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4862    1.0240   -0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7667    0.9188    0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9873    0.3594   -2.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1168   -0.9999   -1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7901   -1.8791   -1.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3643   -2.0034   -0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914    1.6536    1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6860    0.4849    2.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5484    2.0261    1.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8406    1.5063    0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6141    0.5185    1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5452    1.2556   -0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6315   -0.1207   -0.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5739   -2.1469   -0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2742   -1.6440   -0.1027 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 15  8  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  7 23  1  0
  7 24  1  0
  9 25  1  0
 10 26  1  0
 13 27  1  0
 13 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      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  10.010   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  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.334   5.390   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       6.668  10.010   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.000   7.700   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   14                                                            
CONECT    3    1    4                                                       
CONECT    4    3   12                                                       
CONECT    5    7   10                                                       
CONECT    6    8   10                                                       
CONECT    7    5   11                                                       
CONECT    8    6   11                                                       
CONECT    9   10   15                                                       
CONECT   10    5    6    9                                                  
CONECT   11    7    8   14                                                  
CONECT   12    4   13   15                                                  
CONECT   13   12                                                            
CONECT   14    2   11                                                       
CONECT   15    9   12                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0034991
HETATM    1  C1  UNL     1      -4.640   0.344  -0.111  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.262  -0.407  -1.375  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.075  -1.310  -1.045  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.970  -0.426  -0.585  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.262   0.190  -1.433  1.00  0.00           O  
HETATM    6  O2  UNL     1      -1.665  -0.234   0.745  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.647   0.575   1.242  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.711   0.211   0.817  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.746   1.084   1.114  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.048   0.821   0.758  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.331  -0.343   0.087  1.00  0.00           C  
HETATM   12  O3  UNL     1       4.636  -0.624  -0.279  1.00  0.00           O  
HETATM   13  C10 UNL     1       5.643   0.305   0.053  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.332  -1.244  -0.231  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.054  -0.945   0.140  1.00  0.00           C  
HETATM   16  H1  UNL     1      -5.018  -0.354   0.681  1.00  0.00           H  
HETATM   17  H2  UNL     1      -5.486   1.024  -0.342  1.00  0.00           H  
HETATM   18  H3  UNL     1      -3.767   0.919   0.222  1.00  0.00           H  
HETATM   19  H4  UNL     1      -3.987   0.359  -2.124  1.00  0.00           H  
HETATM   20  H5  UNL     1      -5.117  -1.000  -1.760  1.00  0.00           H  
HETATM   21  H6  UNL     1      -2.790  -1.879  -1.961  1.00  0.00           H  
HETATM   22  H7  UNL     1      -3.364  -2.003  -0.250  1.00  0.00           H  
HETATM   23  H8  UNL     1      -0.791   1.654   1.038  1.00  0.00           H  
HETATM   24  H9  UNL     1      -0.686   0.485   2.368  1.00  0.00           H  
HETATM   25  H10 UNL     1       1.548   2.026   1.652  1.00  0.00           H  
HETATM   26  H11 UNL     1       3.841   1.506   0.994  1.00  0.00           H  
HETATM   27  H12 UNL     1       5.614   0.518   1.147  1.00  0.00           H  
HETATM   28  H13 UNL     1       5.545   1.256  -0.483  1.00  0.00           H  
HETATM   29  H14 UNL     1       6.631  -0.121  -0.222  1.00  0.00           H  
HETATM   30  H15 UNL     1       2.574  -2.147  -0.755  1.00  0.00           H  
HETATM   31  H16 UNL     1       0.274  -1.644  -0.103  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4   21   22
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8   23   24
CONECT    8    9    9   15
CONECT    9   10   25
CONECT   10   11   11   26
CONECT   11   12   14
CONECT   12   13
CONECT   13   27   28   29
CONECT   14   15   15   30
CONECT   15   31
END

HMDB0034991
     RDKit          3D
4-Methoxybenzyl butanoate
 31 31  0  0  0  0  0  0  0  0999 V2000
   -4.6398    0.3440   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2617   -0.4066   -1.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0754   -1.3101   -1.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9701   -0.4259   -0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2622    0.1903   -1.4326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6647   -0.2343    0.7449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6469    0.5748    1.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7110    0.2113    0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7461    1.0838    1.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0475    0.8208    0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3306   -0.3432    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6357   -0.6243   -0.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6432    0.3048    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3322   -1.2437   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0539   -0.9451    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0184   -0.3540    0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4862    1.0240   -0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7667    0.9188    0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9873    0.3594   -2.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1168   -0.9999   -1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7901   -1.8791   -1.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3643   -2.0034   -0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914    1.6536    1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6860    0.4849    2.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5484    2.0261    1.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8406    1.5063    0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6141    0.5185    1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5452    1.2556   -0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6315   -0.1207   -0.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5739   -2.1469   -0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2742   -1.6440   -0.1027 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 15  8  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  7 23  1  0
  7 24  1  0
  9 25  1  0
 10 26  1  0
 13 27  1  0
 13 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
4-Methoxybenzyl butanoic acid	Generator
(4-Methoxyphenyl)methyl butanoate	HMDB
4-Methoxybenzyl butyrate	HMDB
Anisyl butyrate	HMDB
Benzyl alcohol, P-methoxy-, butyrate	HMDB
Butanoic acid, (4-methoxyphenyl)methyl ester	HMDB
Butyric acid, P-methoxybenzyl ester	HMDB
Butyric acid, P-methoxybenzyl ester (8ci)	HMDB
FEMA 2100	HMDB
P-Methoxybenzyl alcohol butyrate	HMDB
P-Methoxybenzyl butyrate	HMDB
(4-Methoxyphenyl)methyl butanoic acid	Generator

Chemical Formula

C₁₂H₁₆O₃

Average Molecular Weight

208.2536

Monoisotopic Molecular Weight

208.109944378

IUPAC Name

(4-methoxyphenyl)methyl butanoate

Traditional Name

(4-methoxyphenyl)methyl butanoate

CAS Registry Number

6963-56-0

SMILES

CCCC(=O)OCC1=CC=C(OC)C=C1

InChI Identifier

InChI=1S/C12H16O3/c1-3-4-12(13)15-9-10-5-7-11(14-2)8-6-10/h5-8H,3-4,9H2,1-2H3

InChI Key

MEPOOZLETHNMSR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzyloxycarbonyls

Direct Parent

Benzyloxycarbonyls

Alternative Parents

Substituents

Benzyloxycarbonyl
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Sweet

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0034991)
Cell membrane (HMDB: HMDB0034991)

Source

Exogenous

Food

Food (HMDB: HMDB0034991)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0034991)

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0034991)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	270.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	81.94 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.906 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.078 g/L	ALOGPS
logP	3.2	ALOGPS
logP	2.63	ChemAxon
logS	-3.4	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	57.72 m³·mol⁻¹	ChemAxon
Polarizability	23.14 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	149.381	31661259
DarkChem	[M-H]-	145.629	31661259
DeepCCS	[M+H]+	145.926	30932474
DeepCCS	[M-H]-	143.231	30932474
DeepCCS	[M-2H]-	179.128	30932474
DeepCCS	[M+Na]+	154.666	30932474
AllCCS	[M+H]+	148.4	32859911
AllCCS	[M+H-H2O]+	144.5	32859911
AllCCS	[M+NH4]+	152.0	32859911
AllCCS	[M+Na]+	153.0	32859911
AllCCS	[M-H]-	151.7	32859911
AllCCS	[M+Na-2H]-	152.4	32859911
AllCCS	[M+HCOO]-	153.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Methoxybenzyl butanoate	CCCC(=O)OCC1=CC=C(OC)C=C1	2308.4	Standard polar	33892256
4-Methoxybenzyl butanoate	CCCC(=O)OCC1=CC=C(OC)C=C1	1610.1	Standard non polar	33892256
4-Methoxybenzyl butanoate	CCCC(=O)OCC1=CC=C(OC)C=C1	1628.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methoxybenzyl butanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-6900000000-55ffdded434852e8add8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methoxybenzyl butanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl butanoate 10V, Positive-QTOF	splash10-0a4i-4390000000-f88b91db450a22f8d55b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl butanoate 20V, Positive-QTOF	splash10-05fr-9320000000-d49ede44e855c56118a2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl butanoate 40V, Positive-QTOF	splash10-05bf-9300000000-1937c68d1f0c6667c8cc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl butanoate 10V, Negative-QTOF	splash10-0aor-6290000000-1c3d3e92063e7cc5bc10	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl butanoate 20V, Negative-QTOF	splash10-066r-9740000000-e67edfb89d140d410b14	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl butanoate 40V, Negative-QTOF	splash10-05mo-9500000000-abdfa71da85ac8a8d22f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl butanoate 10V, Positive-QTOF	splash10-00di-1910000000-e37132275a9ced0dcf1e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl butanoate 20V, Positive-QTOF	splash10-00dl-5900000000-2b0e9f3fde82a0242fd0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl butanoate 40V, Positive-QTOF	splash10-0076-9700000000-215dabb2c16413442149	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl butanoate 10V, Negative-QTOF	splash10-000i-9010000000-a780ac9acb4ddb797bb6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl butanoate 20V, Negative-QTOF	splash10-000i-9000000000-e72bc49cfb6f9517f103	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl butanoate 40V, Negative-QTOF	splash10-00kf-9000000000-749bb0532d99d9e710f2	2021-09-25	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

FDB013594

KNApSAcK ID

Not Available

Chemspider ID

213059

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

243675

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1022871

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 4-Methoxybenzyl butanoate (HMDB0034991)

MOL for HMDB0034991 (4-Methoxybenzyl butanoate)

3D MOL for HMDB0034991 (4-Methoxybenzyl butanoate)

3D SDF for HMDB0034991 (4-Methoxybenzyl butanoate)

3D-SDF for HMDB0034991 (4-Methoxybenzyl butanoate)

PDB for HMDB0034991 (4-Methoxybenzyl butanoate)

3D PDB for HMDB0034991 (4-Methoxybenzyl butanoate)

SMILES for HMDB0034991 (4-Methoxybenzyl butanoate)

INCHI for HMDB0034991 (4-Methoxybenzyl butanoate)

Structure for HMDB0034991 (4-Methoxybenzyl butanoate)

3D Structure for HMDB0034991 (4-Methoxybenzyl butanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra