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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:05:23 UTC

Update Date

2023-02-21 17:25:30 UTC

HMDB ID

HMDB0036906

Secondary Accession Numbers

HMDB36906

Metabolite Identification

Common Name

Butyl 2-aminobenzoate

Description

Butyl 2-aminobenzoate, also known as butyl O-aminobenzoic acid or N-butyl anthranilate, belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Butyl 2-aminobenzoate is a sweet, berry, and floral tasting compound. Butyl 2-aminobenzoate is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on Butyl 2-aminobenzoate.

Structure

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

HMDB0036906
     RDKit          3D
Butyl 2-aminobenzoate
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.6917   -1.0111    0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8261    0.1606   -0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3754   -0.1205    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5535    1.0497   -0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1760    0.8960   -0.0782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6003   -0.1111   -0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0580   -0.9626   -1.3138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0378   -0.2426   -0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7882   -1.2683   -0.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1327   -1.3458   -0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7558   -0.4139    0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9627    0.6007    0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6296    0.6953    0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8696    1.7576    1.0621 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4895   -1.8591   -0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7503   -0.6993    0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3355   -1.3340    1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9115    0.2419   -1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2064    1.0796    0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2886   -0.1480    1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1025   -1.0655   -0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6864    1.1595   -1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9467    1.9735    0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2985   -2.0113   -1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7448   -2.1498   -0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8113   -0.4926    0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4766    1.3331    1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4093    2.5048    0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7653    1.7834    2.1176 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  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13  8  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 14 28  1  0
 14 29  1  0
M  END

  Mrv0541 05061309242D          

 14 14  0  0  0  0            999 V2000
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    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
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14  8  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036906

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCOC(=O)C1=CC=CC=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO2/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12/h4-7H,2-3,8,12H2,1H3

> <INCHI_KEY>
HUIYGGQINIVDNW-UHFFFAOYSA-N

> <FORMULA>
C11H15NO2

> <MOLECULAR_WEIGHT>
193.2423

> <EXACT_MASS>
193.110278729

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.764278703624605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
butyl 2-aminobenzoate

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
3.121695840666667

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.398341601878293

> <JCHEM_PKA_STRONGEST_BASIC>
2.2152788792585545

> <JCHEM_POLAR_SURFACE_AREA>
52.32000000000001

> <JCHEM_REFRACTIVITY>
56.65730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyl 2-aminobenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036906
     RDKit          3D
Butyl 2-aminobenzoate
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.6917   -1.0111    0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8261    0.1606   -0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3754   -0.1205    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5535    1.0497   -0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1760    0.8960   -0.0782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6003   -0.1111   -0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0580   -0.9626   -1.3138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0378   -0.2426   -0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7882   -1.2683   -0.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1327   -1.3458   -0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7558   -0.4139    0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9627    0.6007    0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6296    0.6953    0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8696    1.7576    1.0621 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4895   -1.8591   -0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7503   -0.6993    0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3355   -1.3340    1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9115    0.2419   -1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2064    1.0796    0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2886   -0.1480    1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1025   -1.0655   -0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6864    1.1595   -1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9467    1.9735    0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2985   -2.0113   -1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7448   -2.1498   -0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8113   -0.4926    0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4766    1.3331    1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4093    2.5048    0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7653    1.7834    2.1176 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  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13  8  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 14 28  1  0
 14 29  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       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       9.336  11.550   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       8.002   9.240   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    8                                                       
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    9                                                       
CONECT    7    5   10                                                       
CONECT    8    3   14                                                       
CONECT    9    6   10   11                                                  
CONECT   10    7    9   12                                                  
CONECT   11    9   13   14                                                  
CONECT   12   10                                                            
CONECT   13   11                                                            
CONECT   14    8   11                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0036906
HETATM    1  C1  UNL     1       4.692  -1.011   0.249  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.826   0.161  -0.203  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.375  -0.121   0.124  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.554   1.050  -0.334  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.176   0.896  -0.078  1.00  0.00           O  
HETATM    6  C5  UNL     1      -0.600  -0.111  -0.577  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.058  -0.963  -1.314  1.00  0.00           O  
HETATM    8  C6  UNL     1      -2.038  -0.243  -0.290  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.788  -1.268  -0.808  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.133  -1.346  -0.508  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.756  -0.414   0.307  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.963   0.601   0.806  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.630   0.695   0.521  1.00  0.00           C  
HETATM   14  N1  UNL     1      -1.870   1.758   1.062  1.00  0.00           N  
HETATM   15  H1  UNL     1       4.489  -1.859  -0.446  1.00  0.00           H  
HETATM   16  H2  UNL     1       5.750  -0.699   0.237  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.336  -1.334   1.249  1.00  0.00           H  
HETATM   18  H4  UNL     1       3.911   0.242  -1.311  1.00  0.00           H  
HETATM   19  H5  UNL     1       4.206   1.080   0.273  1.00  0.00           H  
HETATM   20  H6  UNL     1       2.289  -0.148   1.248  1.00  0.00           H  
HETATM   21  H7  UNL     1       2.103  -1.066  -0.342  1.00  0.00           H  
HETATM   22  H8  UNL     1       1.686   1.160  -1.429  1.00  0.00           H  
HETATM   23  H9  UNL     1       1.947   1.974   0.132  1.00  0.00           H  
HETATM   24  H10 UNL     1      -2.298  -2.011  -1.456  1.00  0.00           H  
HETATM   25  H11 UNL     1      -4.745  -2.150  -0.908  1.00  0.00           H  
HETATM   26  H12 UNL     1      -5.811  -0.493   0.530  1.00  0.00           H  
HETATM   27  H13 UNL     1      -4.477   1.333   1.453  1.00  0.00           H  
HETATM   28  H14 UNL     1      -1.409   2.505   0.540  1.00  0.00           H  
HETATM   29  H15 UNL     1      -1.765   1.783   2.118  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9    9   13
CONECT    9   10   24
CONECT   10   11   11   25
CONECT   11   12   26
CONECT   12   13   13   27
CONECT   13   14
CONECT   14   28   29
END

HMDB0036906
     RDKit          3D
Butyl 2-aminobenzoate
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.6917   -1.0111    0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8261    0.1606   -0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3754   -0.1205    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5535    1.0497   -0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1760    0.8960   -0.0782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6003   -0.1111   -0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0580   -0.9626   -1.3138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0378   -0.2426   -0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7882   -1.2683   -0.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1327   -1.3458   -0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7558   -0.4139    0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9627    0.6007    0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6296    0.6953    0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8696    1.7576    1.0621 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4895   -1.8591   -0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7503   -0.6993    0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3355   -1.3340    1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9115    0.2419   -1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2064    1.0796    0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2886   -0.1480    1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1025   -1.0655   -0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6864    1.1595   -1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9467    1.9735    0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2985   -2.0113   -1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7448   -2.1498   -0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8113   -0.4926    0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4766    1.3331    1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4093    2.5048    0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7653    1.7834    2.1176 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  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13  8  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 14 28  1  0
 14 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Aminobenzoic acid butyl ester	ChEBI
Anthranilic acid, butyl ester	ChEBI
Butyl O-aminobenzoate	ChEBI
N-Butyl anthranilate	ChEBI
N-Butyl O-aminobenzoate	ChEBI
2-Aminobenzoate butyl ester	Generator
Anthranilate, butyl ester	Generator
Butyl O-aminobenzoic acid	Generator
N-Butyl anthranilic acid	Generator
N-Butyl O-aminobenzoic acid	Generator
Butyl 2-aminobenzoic acid	Generator
2-Aminobenzoic acid, butyl ester	HMDB
Anthranilic acid, butyl ester (6ci,7ci,8ci)	HMDB
Benzoic acid, 2-amino-, butyl ester	HMDB
Butyl anthranilate	HMDB
FEMA 2181	HMDB
Butyl 2-aminobenzoate	ChEBI
Butyl anthranilic acid	Generator

Chemical Formula

C₁₁H₁₅NO₂

Average Molecular Weight

193.2423

Monoisotopic Molecular Weight

193.110278729

IUPAC Name

butyl 2-aminobenzoate

Traditional Name

butyl 2-aminobenzoate

CAS Registry Number

7756-96-9

SMILES

CCCCOC(=O)C1=CC=CC=C1N

InChI Identifier

InChI=1S/C11H15NO2/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12/h4-7H,2-3,8,12H2,1H3

InChI Key

HUIYGGQINIVDNW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Aminobenzoic acid or derivatives
Benzoate ester
Benzoyl
Aniline or substituted anilines
Vinylogous amide
Amino acid or derivatives
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Amine
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

substituted aniline (CHEBI:86192 )
benzoate ester (CHEBI:86192 )

Ontology

Sweet

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0036906)
Cell membrane (HMDB: HMDB0036906)

Source

Exogenous

Exogenous (HMDB: HMDB0036906)

Food

Food (HMDB: HMDB0036906)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0036906)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	303.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	30.4 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.630	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.49 g/L	ALOGPS
logP	2.87	ALOGPS
logP	3.12	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	19.4	ChemAxon
pKa (Strongest Basic)	2.22	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	52.32 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	56.66 m³·mol⁻¹	ChemAxon
Polarizability	21.76 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	144.461	31661259
DarkChem	[M-H]-	140.424	31661259
DeepCCS	[M+H]+	147.55	30932474
DeepCCS	[M-H]-	144.643	30932474
DeepCCS	[M-2H]-	181.113	30932474
DeepCCS	[M+Na]+	156.536	30932474
AllCCS	[M+H]+	144.5	32859911
AllCCS	[M+H-H2O]+	140.5	32859911
AllCCS	[M+NH4]+	148.2	32859911
AllCCS	[M+Na]+	149.2	32859911
AllCCS	[M-H]-	146.4	32859911
AllCCS	[M+Na-2H]-	147.3	32859911
AllCCS	[M+HCOO]-	148.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Butyl 2-aminobenzoate	CCCCOC(=O)C1=CC=CC=C1N	2660.4	Standard polar	33892256
Butyl 2-aminobenzoate	CCCCOC(=O)C1=CC=CC=C1N	1608.1	Standard non polar	33892256
Butyl 2-aminobenzoate	CCCCOC(=O)C1=CC=CC=C1N	1646.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Butyl 2-aminobenzoate,1TMS,isomer #1	CCCCOC(=O)C1=CC=CC=C1N[Si](C)(C)C	1769.5	Semi standard non polar	33892256
Butyl 2-aminobenzoate,1TMS,isomer #1	CCCCOC(=O)C1=CC=CC=C1N[Si](C)(C)C	1780.5	Standard non polar	33892256
Butyl 2-aminobenzoate,2TMS,isomer #1	CCCCOC(=O)C1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C	1780.3	Semi standard non polar	33892256
Butyl 2-aminobenzoate,2TMS,isomer #1	CCCCOC(=O)C1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C	1814.9	Standard non polar	33892256
Butyl 2-aminobenzoate,1TBDMS,isomer #1	CCCCOC(=O)C1=CC=CC=C1N[Si](C)(C)C(C)(C)C	1977.5	Semi standard non polar	33892256
Butyl 2-aminobenzoate,1TBDMS,isomer #1	CCCCOC(=O)C1=CC=CC=C1N[Si](C)(C)C(C)(C)C	1984.8	Standard non polar	33892256
Butyl 2-aminobenzoate,2TBDMS,isomer #1	CCCCOC(=O)C1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2193.7	Semi standard non polar	33892256
Butyl 2-aminobenzoate,2TBDMS,isomer #1	CCCCOC(=O)C1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2222.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Butyl 2-aminobenzoate EI-B (Non-derivatized)	splash10-014l-6900000000-ceecfd3b19c6914b9e26	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Butyl 2-aminobenzoate EI-B (Non-derivatized)	splash10-014l-5900000000-4452e06b242602a8f0eb	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Butyl 2-aminobenzoate EI-B (Non-derivatized)	splash10-014l-6900000000-ceecfd3b19c6914b9e26	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Butyl 2-aminobenzoate EI-B (Non-derivatized)	splash10-014l-5900000000-4452e06b242602a8f0eb	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Butyl 2-aminobenzoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-4900000000-d407acf0f1fda854fd8a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Butyl 2-aminobenzoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Butyl 2-aminobenzoate 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 - Butyl 2-aminobenzoate 10V, Positive-QTOF	splash10-002f-2900000000-6b415a31d361753afcd2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl 2-aminobenzoate 20V, Positive-QTOF	splash10-0ab9-9700000000-599d329ddc1fa477acce	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl 2-aminobenzoate 40V, Positive-QTOF	splash10-0q2c-9200000000-d96893fd8f73f2fcdd45	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl 2-aminobenzoate 10V, Negative-QTOF	splash10-0006-3900000000-6fc694bb0acee8fbea41	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl 2-aminobenzoate 20V, Negative-QTOF	splash10-0006-7900000000-59f571b84f508dae2e46	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl 2-aminobenzoate 40V, Negative-QTOF	splash10-0006-9200000000-adb617347441688593fa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl 2-aminobenzoate 10V, Negative-QTOF	splash10-0006-9000000000-eef4c1f804c025cbb978	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl 2-aminobenzoate 20V, Negative-QTOF	splash10-0006-9100000000-5f7d5ae38e90d5ae9623	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl 2-aminobenzoate 40V, Negative-QTOF	splash10-0006-9000000000-fc34fc84ea93d3cd8b6c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl 2-aminobenzoate 10V, Positive-QTOF	splash10-00di-0900000000-cedf4ad610ed0336e9dc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl 2-aminobenzoate 20V, Positive-QTOF	splash10-00di-3900000000-479e631513ec7ee69464	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl 2-aminobenzoate 40V, Positive-QTOF	splash10-00kf-9100000000-e83b7aec9e0aa95f385d	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+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

FDB015869

KNApSAcK ID

Not Available

Chemspider ID

21105863

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24433

PDB ID

Not Available

ChEBI ID

86192

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1028631

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 Butyl 2-aminobenzoate (HMDB0036906)

MOL for HMDB0036906 (Butyl 2-aminobenzoate)

3D MOL for HMDB0036906 (Butyl 2-aminobenzoate)

3D SDF for HMDB0036906 (Butyl 2-aminobenzoate)

3D-SDF for HMDB0036906 (Butyl 2-aminobenzoate)

PDB for HMDB0036906 (Butyl 2-aminobenzoate)

3D PDB for HMDB0036906 (Butyl 2-aminobenzoate)

SMILES for HMDB0036906 (Butyl 2-aminobenzoate)

INCHI for HMDB0036906 (Butyl 2-aminobenzoate)

Structure for HMDB0036906 (Butyl 2-aminobenzoate)

3D Structure for HMDB0036906 (Butyl 2-aminobenzoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra