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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:55:44 UTC

Update Date

2022-03-07 02:54:19 UTC

HMDB ID

HMDB0034992

Secondary Accession Numbers

HMDB34992

Metabolite Identification

Common Name

4-Methoxybenzyl phenylacetate

Description

4-Methoxybenzyl phenylacetate 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 phenylacetate is an anise, balsam, and honey tasting compound. Based on a literature review very few articles have been published on 4-Methoxybenzyl phenylacetate.

Structure

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

HMDB0034992
     RDKit          3D
4-Methoxybenzyl phenylacetate
 35 36  0  0  0  0  0  0  0  0999 V2000
    6.4383   -0.3563    0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4621   -0.7773    0.0248 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -0.1773    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2262   -0.5624   -0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9860    0.0579   -0.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7118    1.0624   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817    1.7207   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5947    0.9518   -0.7418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0515   -0.2767   -0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6193   -0.7909    0.7325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0808   -0.9608   -1.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4263   -0.8920   -0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9314   -1.7610    0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2329   -1.6072    0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0283   -0.5724    0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5302    0.3318   -0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2480    0.1603   -0.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6610    1.4959    0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8882    0.8703    0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4606   -0.6457    0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2615   -0.8877    1.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4872    0.7260    1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -1.3691   -1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2540   -0.3079   -1.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0343    2.0186    0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5065    2.6657   -0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328   -0.5701   -2.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7809   -2.0490   -1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2954   -2.5875    0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6244   -2.2993    1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0472   -0.3996    0.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1728    1.1590   -0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8407    0.8395   -1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4609    2.3004    1.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    1.1795    1.5822 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  6 18  1  0
 18 19  2  0
 19  3  1  0
 17 12  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  5 24  1  0
  7 25  1  0
  7 26  1  0
 11 27  1  0
 11 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
M  END

  Mrv0541 05061308102D          

 19 20  0  0  0  0            999 V2000
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    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
    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    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
   -3.5724    1.2375    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 13 11  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 14 12  1  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 16  2  0  0  0  0
 18  1  1  0  0  0  0
 18 15  1  0  0  0  0
 19 12  1  0  0  0  0
 19 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034992

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(COC(=O)CC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16O3/c1-18-15-9-7-14(8-10-15)12-19-16(17)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3

> <INCHI_KEY>
VCYWCSZLXMMLLE-UHFFFAOYSA-N

> <FORMULA>
C16H16O3

> <MOLECULAR_WEIGHT>
256.2964

> <EXACT_MASS>
256.109944378

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
27.825202538723733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4-methoxyphenyl)methyl 2-phenylacetate

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
3.323690013

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8225714673785935

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
73.21050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4-methoxyphenyl)methyl 2-phenylacetate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0034992
     RDKit          3D
4-Methoxybenzyl phenylacetate
 35 36  0  0  0  0  0  0  0  0999 V2000
    6.4383   -0.3563    0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4621   -0.7773    0.0248 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -0.1773    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2262   -0.5624   -0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9860    0.0579   -0.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7118    1.0624   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817    1.7207   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5947    0.9518   -0.7418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0515   -0.2767   -0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6193   -0.7909    0.7325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0808   -0.9608   -1.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4263   -0.8920   -0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9314   -1.7610    0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2329   -1.6072    0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0283   -0.5724    0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5302    0.3318   -0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2480    0.1603   -0.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6610    1.4959    0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8882    0.8703    0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4606   -0.6457    0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2615   -0.8877    1.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4872    0.7260    1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -1.3691   -1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2540   -0.3079   -1.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0343    2.0186    0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5065    2.6657   -0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328   -0.5701   -2.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7809   -2.0490   -1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2954   -2.5875    0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6244   -2.2993    1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0472   -0.3996    0.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1728    1.1590   -0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8407    0.8395   -1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4609    2.3004    1.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    1.1795    1.5822 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  6 18  1  0
 18 19  2  0
 19  3  1  0
 17 12  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  5 24  1  0
  7 25  1  0
  7 26  1  0
 11 27  1  0
 11 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  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   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3   13                                                       
CONECT    6    4   13                                                       
CONECT    7    9   14                                                       
CONECT    8   10   14                                                       
CONECT    9    7   15                                                       
CONECT   10    8   15                                                       
CONECT   11   13   16                                                       
CONECT   12   14   19                                                       
CONECT   13    5    6   11                                                  
CONECT   14    7    8   12                                                  
CONECT   15    9   10   18                                                  
CONECT   16   11   17   19                                                  
CONECT   17   16                                                            
CONECT   18    1   15                                                       
CONECT   19   12   16                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    HMDB0034992
HETATM    1  C1  UNL     1       6.438  -0.356   0.933  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.462  -0.777   0.025  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.213  -0.177   0.003  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.226  -0.562  -0.879  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.986   0.058  -0.884  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.712   1.062  -0.018  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.382   1.721  -0.077  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.595   0.952  -0.742  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.052  -0.277  -0.313  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.619  -0.791   0.732  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.081  -0.961  -1.140  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.426  -0.892  -0.548  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.931  -1.761   0.377  1.00  0.00           C  
HETATM   14  C11 UNL     1      -5.233  -1.607   0.872  1.00  0.00           C  
HETATM   15  C12 UNL     1      -6.028  -0.572   0.435  1.00  0.00           C  
HETATM   16  C13 UNL     1      -5.530   0.332  -0.514  1.00  0.00           C  
HETATM   17  C14 UNL     1      -4.248   0.160  -0.987  1.00  0.00           C  
HETATM   18  C15 UNL     1       2.661   1.496   0.891  1.00  0.00           C  
HETATM   19  C16 UNL     1       3.888   0.870   0.885  1.00  0.00           C  
HETATM   20  H1  UNL     1       7.461  -0.646   0.553  1.00  0.00           H  
HETATM   21  H2  UNL     1       6.261  -0.888   1.906  1.00  0.00           H  
HETATM   22  H3  UNL     1       6.487   0.726   1.105  1.00  0.00           H  
HETATM   23  H4  UNL     1       3.468  -1.369  -1.568  1.00  0.00           H  
HETATM   24  H5  UNL     1       1.254  -0.308  -1.621  1.00  0.00           H  
HETATM   25  H6  UNL     1       0.034   2.019   0.939  1.00  0.00           H  
HETATM   26  H7  UNL     1       0.507   2.666  -0.659  1.00  0.00           H  
HETATM   27  H8  UNL     1      -2.033  -0.570  -2.178  1.00  0.00           H  
HETATM   28  H9  UNL     1      -1.781  -2.049  -1.240  1.00  0.00           H  
HETATM   29  H10 UNL     1      -3.295  -2.588   0.726  1.00  0.00           H  
HETATM   30  H11 UNL     1      -5.624  -2.299   1.604  1.00  0.00           H  
HETATM   31  H12 UNL     1      -7.047  -0.400   0.782  1.00  0.00           H  
HETATM   32  H13 UNL     1      -6.173   1.159  -0.861  1.00  0.00           H  
HETATM   33  H14 UNL     1      -3.841   0.840  -1.716  1.00  0.00           H  
HETATM   34  H15 UNL     1       2.461   2.300   1.596  1.00  0.00           H  
HETATM   35  H16 UNL     1       4.636   1.180   1.582  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3
CONECT    3    4    4   19
CONECT    4    5   23
CONECT    5    6    6   24
CONECT    6    7   18
CONECT    7    8   25   26
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   27   28
CONECT   12   13   13   17
CONECT   13   14   29
CONECT   14   15   15   30
CONECT   15   16   31
CONECT   16   17   17   32
CONECT   17   33
CONECT   18   19   19   34
CONECT   19   35
END

HMDB0034992
     RDKit          3D
4-Methoxybenzyl phenylacetate
 35 36  0  0  0  0  0  0  0  0999 V2000
    6.4383   -0.3563    0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4621   -0.7773    0.0248 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -0.1773    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2262   -0.5624   -0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9860    0.0579   -0.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7118    1.0624   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817    1.7207   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5947    0.9518   -0.7418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0515   -0.2767   -0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6193   -0.7909    0.7325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0808   -0.9608   -1.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4263   -0.8920   -0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9314   -1.7610    0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2329   -1.6072    0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0283   -0.5724    0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5302    0.3318   -0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2480    0.1603   -0.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6610    1.4959    0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8882    0.8703    0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4606   -0.6457    0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2615   -0.8877    1.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4872    0.7260    1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -1.3691   -1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2540   -0.3079   -1.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0343    2.0186    0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5065    2.6657   -0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328   -0.5701   -2.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7809   -2.0490   -1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2954   -2.5875    0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6244   -2.2993    1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0472   -0.3996    0.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1728    1.1590   -0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8407    0.8395   -1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4609    2.3004    1.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    1.1795    1.5822 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  6 18  1  0
 18 19  2  0
 19  3  1  0
 17 12  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  5 24  1  0
  7 25  1  0
  7 26  1  0
 11 27  1  0
 11 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Methoxybenzyl phenylacetic acid	Generator
(4-Methoxyphenyl)methyl benzeneacetate	HMDB
Acetic acid, phenyl-, P-methoxybenzyl ester	HMDB
Anisyl alpha-toluate	HMDB
Anisyl phenylacetate	HMDB
Benzeneacetic acid, (4-methoxyphenyl)methyl ester	HMDB
FEMA 3740	HMDB
P-Anisyl phenylacetate	HMDB
P-Methoxybenzyl phenylacetate	HMDB
Phenylacetic acid, P-methoxybenzyl ester	HMDB
(4-Methoxyphenyl)methyl 2-phenylacetic acid	Generator

Chemical Formula

C₁₆H₁₆O₃

Average Molecular Weight

256.2964

Monoisotopic Molecular Weight

256.109944378

IUPAC Name

(4-methoxyphenyl)methyl 2-phenylacetate

Traditional Name

(4-methoxyphenyl)methyl 2-phenylacetate

CAS Registry Number

102-17-0

SMILES

COC1=CC=C(COC(=O)CC2=CC=CC=C2)C=C1

InChI Identifier

InChI=1S/C16H16O3/c1-18-15-9-7-14(8-10-15)12-19-16(17)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3

InChI Key

VCYWCSZLXMMLLE-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
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Organic oxygen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	370.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	10.82 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.357 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0028 g/L	ALOGPS
logP	3.74	ALOGPS
logP	3.32	ChemAxon
logS	-5	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	73.21 m³·mol⁻¹	ChemAxon
Polarizability	27.83 Å³	ChemAxon
Number of Rings	2	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]+	161.84	31661259
DarkChem	[M-H]-	162.74	31661259
DeepCCS	[M+H]+	165.31	30932474
DeepCCS	[M-H]-	162.952	30932474
DeepCCS	[M-2H]-	195.886	30932474
DeepCCS	[M+Na]+	171.403	30932474
AllCCS	[M+H]+	160.0	32859911
AllCCS	[M+H-H2O]+	156.2	32859911
AllCCS	[M+NH4]+	163.5	32859911
AllCCS	[M+Na]+	164.5	32859911
AllCCS	[M-H]-	165.1	32859911
AllCCS	[M+Na-2H]-	164.7	32859911
AllCCS	[M+HCOO]-	164.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Methoxybenzyl phenylacetate	COC1=CC=C(COC(=O)CC2=CC=CC=C2)C=C1	3003.9	Standard polar	33892256
4-Methoxybenzyl phenylacetate	COC1=CC=C(COC(=O)CC2=CC=CC=C2)C=C1	2109.6	Standard non polar	33892256
4-Methoxybenzyl phenylacetate	COC1=CC=C(COC(=O)CC2=CC=CC=C2)C=C1	2119.1	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 - 4-Methoxybenzyl phenylacetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9200000000-e029a8258c4963d42856	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methoxybenzyl phenylacetate 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 phenylacetate 10V, Positive-QTOF	splash10-0a4i-0490000000-887d316c6c699d165963	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl phenylacetate 20V, Positive-QTOF	splash10-014i-2930000000-35d2523d62e8b2b1070d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl phenylacetate 40V, Positive-QTOF	splash10-00kf-9600000000-76255f01cb0626b036ff	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl phenylacetate 10V, Negative-QTOF	splash10-0aor-0790000000-2bb4806baebb44c516d8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl phenylacetate 20V, Negative-QTOF	splash10-066r-0930000000-04a52868523288d20ad6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl phenylacetate 40V, Negative-QTOF	splash10-014i-3900000000-9690d75686344799de1c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl phenylacetate 10V, Positive-QTOF	splash10-0a4i-0690000000-4d4c1bcdb956b2661a50	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl phenylacetate 20V, Positive-QTOF	splash10-00dl-5900000000-e8db90d4b09925435838	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl phenylacetate 40V, Positive-QTOF	splash10-0006-9400000000-36b6a8dec8f00ff95a65	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl phenylacetate 10V, Negative-QTOF	splash10-0006-9310000000-afa2504a05e1fbe02048	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl phenylacetate 20V, Negative-QTOF	splash10-0006-9400000000-46b4bdcfe37a8c39d9b6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl phenylacetate 40V, Negative-QTOF	splash10-00dl-5900000000-7fd6767fb1a4156e0d26	2021-09-23	Wishart 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

FDB013595

KNApSAcK ID

Not Available

Chemspider ID

7317

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7599

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1022411

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 phenylacetate (HMDB0034992)

MOL for HMDB0034992 (4-Methoxybenzyl phenylacetate)

3D MOL for HMDB0034992 (4-Methoxybenzyl phenylacetate)

3D SDF for HMDB0034992 (4-Methoxybenzyl phenylacetate)

3D-SDF for HMDB0034992 (4-Methoxybenzyl phenylacetate)

PDB for HMDB0034992 (4-Methoxybenzyl phenylacetate)

3D PDB for HMDB0034992 (4-Methoxybenzyl phenylacetate)

SMILES for HMDB0034992 (4-Methoxybenzyl phenylacetate)

INCHI for HMDB0034992 (4-Methoxybenzyl phenylacetate)

Structure for HMDB0034992 (4-Methoxybenzyl phenylacetate)

3D Structure for HMDB0034992 (4-Methoxybenzyl phenylacetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra