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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:14:34 UTC

Update Date

2022-03-07 02:55:59 UTC

HMDB ID

HMDB0038894

Secondary Accession Numbers

HMDB38894

Metabolite Identification

Common Name

Isoamyl p-anisate

Description

Isoamyl p-anisate belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group. Based on a literature review very few articles have been published on Isoamyl p-anisate.

Structure

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

HMDB0038894
     RDKit          3D
Isoamyl p-anisate
 34 34  0  0  0  0  0  0  0  0999 V2000
    6.2946    1.1429    0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7854   -0.0354   -0.1928 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4249   -0.3098   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9485   -1.4832   -0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6017   -1.7584   -0.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6704   -0.8385   -0.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2367   -1.0952   -0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2507   -2.1312   -1.0166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410   -0.1453   -0.0422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0321   -0.3782   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7037    0.8257    0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2078    0.7171    0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6838    0.5806   -0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7150   -0.4115    1.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1735    0.3224    0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5165    0.6113    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7261    2.0502    0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3570    1.2997    0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2680    1.0560    1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6971   -2.1785   -1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2310   -2.6736   -1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2935   -0.3953   -1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3392   -1.3261    0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3206    0.9476    1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3781    1.7224   -0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5847    1.6671    0.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0745   -0.4466   -1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4874    1.3321   -1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8641    0.8371   -1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0392   -0.6483    2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7066   -0.1311    1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8972   -1.3223    0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4436    1.0556    0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8439    1.5407    0.6327 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  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  6 15  1  0
 15 16  2  0
 16  3  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  5 21  1  0
 10 22  1  0
 10 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
M  END


  Mrv0541 05061310432D          

 16 16  0  0  0  0            999 V2000
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
   -2.1434    1.2375    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
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -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
    0.7145    1.2375    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
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    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    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  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
 10  8  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15  3  1  0  0  0  0
 15 12  1  0  0  0  0
 16  9  1  0  0  0  0
 16 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038894

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)C(=O)OCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C13H18O3/c1-10(2)8-9-16-13(14)11-4-6-12(15-3)7-5-11/h4-7,10H,8-9H2,1-3H3

> <INCHI_KEY>
FVMBSMBXEVMMGH-UHFFFAOYSA-N

> <FORMULA>
C13H18O3

> <MOLECULAR_WEIGHT>
222.2802

> <EXACT_MASS>
222.125594442

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.412868226233513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methylbutyl 4-methoxybenzoate

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
3.4299696253333325

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.841906135023356

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
62.96870000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylbutyl 4-methoxybenzoate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0038894
     RDKit          3D
Isoamyl p-anisate
 34 34  0  0  0  0  0  0  0  0999 V2000
    6.2946    1.1429    0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7854   -0.0354   -0.1928 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4249   -0.3098   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9485   -1.4832   -0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6017   -1.7584   -0.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6704   -0.8385   -0.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2367   -1.0952   -0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2507   -2.1312   -1.0166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410   -0.1453   -0.0422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0321   -0.3782   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7037    0.8257    0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2078    0.7171    0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6838    0.5806   -0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7150   -0.4115    1.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1735    0.3224    0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5165    0.6113    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7261    2.0502    0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3570    1.2997    0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2680    1.0560    1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6971   -2.1785   -1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2310   -2.6736   -1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2935   -0.3953   -1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3392   -1.3261    0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3206    0.9476    1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3781    1.7224   -0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5847    1.6671    0.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0745   -0.4466   -1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4874    1.3321   -1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8641    0.8371   -1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0392   -0.6483    2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7066   -0.1311    1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8972   -1.3223    0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4436    1.0556    0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8439    1.5407    0.6327 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  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  6 15  1  0
 15 16  2  0
 16  3  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  5 21  1  0
 10 22  1  0
 10 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  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   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   2.310   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      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   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       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   15                                                            
CONECT    4    6   11                                                       
CONECT    5    7   11                                                       
CONECT    6    4   12                                                       
CONECT    7    5   12                                                       
CONECT    8    9   10                                                       
CONECT    9    8   16                                                       
CONECT   10    1    2    8                                                  
CONECT   11    4    5   13                                                  
CONECT   12    6    7   15                                                  
CONECT   13   11   14   16                                                  
CONECT   14   13                                                            
CONECT   15    3   12                                                       
CONECT   16    9   13                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0038894
HETATM    1  C1  UNL     1       6.295   1.143   0.362  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.785  -0.035  -0.193  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.425  -0.310  -0.283  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.949  -1.483  -0.836  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.602  -1.758  -0.927  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.670  -0.838  -0.451  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.237  -1.095  -0.530  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.251  -2.131  -1.017  1.00  0.00           O  
HETATM    9  O3  UNL     1      -0.641  -0.145  -0.042  1.00  0.00           O  
HETATM   10  C7  UNL     1      -2.032  -0.378  -0.111  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.704   0.826   0.494  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.208   0.717   0.489  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.684   0.581  -0.931  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.715  -0.411   1.327  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.173   0.322   0.095  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.517   0.611   0.193  1.00  0.00           C  
HETATM   17  H1  UNL     1       5.726   2.050   0.041  1.00  0.00           H  
HETATM   18  H2  UNL     1       7.357   1.300   0.088  1.00  0.00           H  
HETATM   19  H3  UNL     1       6.268   1.056   1.473  1.00  0.00           H  
HETATM   20  H4  UNL     1       4.697  -2.178  -1.197  1.00  0.00           H  
HETATM   21  H5  UNL     1       2.231  -2.674  -1.358  1.00  0.00           H  
HETATM   22  H6  UNL     1      -2.293  -0.395  -1.197  1.00  0.00           H  
HETATM   23  H7  UNL     1      -2.339  -1.326   0.340  1.00  0.00           H  
HETATM   24  H8  UNL     1      -2.321   0.948   1.539  1.00  0.00           H  
HETATM   25  H9  UNL     1      -2.378   1.722  -0.071  1.00  0.00           H  
HETATM   26  H10 UNL     1      -4.585   1.667   0.960  1.00  0.00           H  
HETATM   27  H11 UNL     1      -5.074  -0.447  -1.074  1.00  0.00           H  
HETATM   28  H12 UNL     1      -5.487   1.332  -1.115  1.00  0.00           H  
HETATM   29  H13 UNL     1      -3.864   0.837  -1.630  1.00  0.00           H  
HETATM   30  H14 UNL     1      -4.039  -0.648   2.175  1.00  0.00           H  
HETATM   31  H15 UNL     1      -5.707  -0.131   1.739  1.00  0.00           H  
HETATM   32  H16 UNL     1      -4.897  -1.322   0.693  1.00  0.00           H  
HETATM   33  H17 UNL     1       1.444   1.056   0.474  1.00  0.00           H  
HETATM   34  H18 UNL     1       3.844   1.541   0.633  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3
CONECT    3    4    4   16
CONECT    4    5   20
CONECT    5    6    6   21
CONECT    6    7   15
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   22   23
CONECT   11   12   24   25
CONECT   12   13   14   26
CONECT   13   27   28   29
CONECT   14   30   31   32
CONECT   15   16   16   33
CONECT   16   34
END

HMDB0038894
     RDKit          3D
Isoamyl p-anisate
 34 34  0  0  0  0  0  0  0  0999 V2000
    6.2946    1.1429    0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7854   -0.0354   -0.1928 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4249   -0.3098   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9485   -1.4832   -0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6017   -1.7584   -0.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6704   -0.8385   -0.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2367   -1.0952   -0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2507   -2.1312   -1.0166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410   -0.1453   -0.0422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0321   -0.3782   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7037    0.8257    0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2078    0.7171    0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6838    0.5806   -0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7150   -0.4115    1.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1735    0.3224    0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5165    0.6113    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7261    2.0502    0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3570    1.2997    0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2680    1.0560    1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6971   -2.1785   -1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2310   -2.6736   -1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2935   -0.3953   -1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3392   -1.3261    0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3206    0.9476    1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3781    1.7224   -0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5847    1.6671    0.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0745   -0.4466   -1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4874    1.3321   -1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8641    0.8371   -1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0392   -0.6483    2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7066   -0.1311    1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8972   -1.3223    0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4436    1.0556    0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8439    1.5407    0.6327 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  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  6 15  1  0
 15 16  2  0
 16  3  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  5 21  1  0
 10 22  1  0
 10 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Isoamyl p-anisic acid	Generator
4-Methoxybenzoic acid, 3-methylbutyl ester	HMDB
Isopentyl P-anisate	HMDB
P-Anisic acid, isopentyl ester	HMDB
3-Methylbutyl 4-methoxybenzoic acid	Generator

Chemical Formula

C₁₃H₁₈O₃

Average Molecular Weight

222.2802

Monoisotopic Molecular Weight

222.125594442

IUPAC Name

3-methylbutyl 4-methoxybenzoate

Traditional Name

3-methylbutyl 4-methoxybenzoate

CAS Registry Number

27739-29-3

SMILES

COC1=CC=C(C=C1)C(=O)OCCC(C)C

InChI Identifier

InChI=1S/C13H18O3/c1-10(2)8-9-16-13(14)11-4-6-12(15-3)7-5-11/h4-7,10H,8-9H2,1-3H3

InChI Key

FVMBSMBXEVMMGH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

P-methoxybenzoic acids and derivatives

Alternative Parents

Substituents

P-methoxybenzoic acid or derivatives
Benzoate ester
Anisole
Phenoxy compound
Benzoyl
Phenol ether
Methoxybenzene
Alkyl aryl ether
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0038894)

Cellular substructure

Membrane (HMDB: HMDB0038894)

Source

Exogenous

Food

Food (HMDB: HMDB0038894)

Not Available

Nutrient (HMDB: HMDB0038894)

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring agent (HMDB: HMDB0038894)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	310.24 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	19.03 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.290 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.026 g/L	ALOGPS
logP	3.82	ALOGPS
logP	3.43	ChemAxon
logS	-3.9	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	62.97 m³·mol⁻¹	ChemAxon
Polarizability	25.41 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]+	153.615	31661259
DarkChem	[M-H]-	153.983	31661259
DeepCCS	[M+H]+	156.386	30932474
DeepCCS	[M-H]-	153.99	30932474
DeepCCS	[M-2H]-	187.101	30932474
DeepCCS	[M+Na]+	162.418	30932474
AllCCS	[M+H]+	151.7	32859911
AllCCS	[M+H-H2O]+	147.9	32859911
AllCCS	[M+NH4]+	155.1	32859911
AllCCS	[M+Na]+	156.1	32859911
AllCCS	[M-H]-	156.0	32859911
AllCCS	[M+Na-2H]-	156.7	32859911
AllCCS	[M+HCOO]-	157.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isoamyl p-anisate	COC1=CC=C(C=C1)C(=O)OCCC(C)C	2398.7	Standard polar	33892256
Isoamyl p-anisate	COC1=CC=C(C=C1)C(=O)OCCC(C)C	1692.5	Standard non polar	33892256
Isoamyl p-anisate	COC1=CC=C(C=C1)C(=O)OCCC(C)C	1744.8	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 - Isoamyl p-anisate GC-MS (Non-derivatized) - 70eV, Positive	splash10-052o-9600000000-c0a9fe92002dfd82d22f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoamyl p-anisate 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 - Isoamyl p-anisate 10V, Positive-QTOF	splash10-00di-3190000000-f4edac9aafa104822633	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoamyl p-anisate 20V, Positive-QTOF	splash10-00di-9220000000-08330190bcca5b34ed62	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoamyl p-anisate 40V, Positive-QTOF	splash10-0ab9-9200000000-a484f4c22d17d030ec4b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoamyl p-anisate 10V, Negative-QTOF	splash10-00di-1290000000-5ba2e61fbbc607bf7f9a	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoamyl p-anisate 20V, Negative-QTOF	splash10-0zmi-1920000000-cfbc77ef1df7b6fdd660	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoamyl p-anisate 40V, Negative-QTOF	splash10-0a4i-5900000000-a974e51dee3191e7ac52	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoamyl p-anisate 10V, Negative-QTOF	splash10-00di-0190000000-4b5065537ad7b2c32f54	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoamyl p-anisate 20V, Negative-QTOF	splash10-0a4i-0910000000-e78de9da09d4758e2853	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoamyl p-anisate 40V, Negative-QTOF	splash10-0a4i-4900000000-e07aad9b4daca2d045ac	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoamyl p-anisate 10V, Positive-QTOF	splash10-00di-1790000000-ea0a69817502f73114fe	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoamyl p-anisate 20V, Positive-QTOF	splash10-052r-3900000000-161237be7364015e7795	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoamyl p-anisate 40V, Positive-QTOF	splash10-0a4u-8900000000-60020db2e23300955905	2021-09-22	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

FDB018356

KNApSAcK ID

Not Available

Chemspider ID

106884

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

119709

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1477871

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 Isoamyl p-anisate (HMDB0038894)

MOL for HMDB0038894 (Isoamyl p-anisate)

3D MOL for HMDB0038894 (Isoamyl p-anisate)

3D SDF for HMDB0038894 (Isoamyl p-anisate)

3D-SDF for HMDB0038894 (Isoamyl p-anisate)

PDB for HMDB0038894 (Isoamyl p-anisate)

3D PDB for HMDB0038894 (Isoamyl p-anisate)

SMILES for HMDB0038894 (Isoamyl p-anisate)

INCHI for HMDB0038894 (Isoamyl p-anisate)

Structure for HMDB0038894 (Isoamyl p-anisate)

3D Structure for HMDB0038894 (Isoamyl p-anisate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra