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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:57:08 UTC

Update Date

2022-03-07 02:56:35 UTC

HMDB ID

HMDB0040412

Secondary Accession Numbers

HMDB40412

Metabolite Identification

Common Name

DL-Propylene glycol dibenzoate

Description

DL-Propylene glycol dibenzoate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. DL-Propylene glycol dibenzoate is an algae, metallic, and salmon tasting compound. Based on a literature review very few articles have been published on DL-Propylene glycol dibenzoate.

Structure

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

HMDB0040412
     RDKit          3D
DL-Propylene glycol dibenzoate
 37 38  0  0  0  0  0  0  0  0999 V2000
    0.0324   -1.0799    1.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2974   -0.0715    0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4585    1.1653    0.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8355    0.9170    0.7385 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621    0.5290   -0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8259    0.3835   -1.5061 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9100    0.2678   -0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943    0.3975    0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0694    0.1484    0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6588   -0.2363   -0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8835   -0.3702   -1.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5193   -0.1170   -1.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6981    0.0821    0.5224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5382   -0.3062   -0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9845   -0.8220   -1.5111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9835   -0.1429   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7492   -0.5518   -1.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1388   -0.3973   -1.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7642    0.1651   -0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9641    0.5680    0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5787    0.4200    0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1051   -1.2880    1.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5984   -1.9745    1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889   -0.6378    2.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0485   -0.5316   -0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2466    1.5574    1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2730    1.9782    0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2319    0.6997    1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809    0.2484    1.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7206   -0.4261   -0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3639   -0.6719   -2.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8988   -0.2214   -2.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2846   -0.9919   -2.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7611   -0.7160   -2.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8467    0.2772   -0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4435    1.0059    1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9990    0.7439    1.4775 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  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 12  7  1  0
 21 16  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
 21 37  1  0
M  END


  Mrv0541 05061311492D          

 21 22  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
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    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
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    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
    4.2868    1.6500    0.0000 O   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
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 13  1  1  0  0  0  0
 13 12  1  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  2  0  0  0  0
 19 17  2  0  0  0  0
 20 12  1  0  0  0  0
 20 16  1  0  0  0  0
 21 13  1  0  0  0  0
 21 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040412

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(COC(=O)C1=CC=CC=C1)OC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H16O4/c1-13(21-17(19)15-10-6-3-7-11-15)12-20-16(18)14-8-4-2-5-9-14/h2-11,13H,12H2,1H3

> <INCHI_KEY>
UMVMVEZHMZTUHD-UHFFFAOYSA-N

> <FORMULA>
C17H16O4

> <MOLECULAR_WEIGHT>
284.3065

> <EXACT_MASS>
284.104859

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.80381438054879

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(benzoyloxy)propyl benzoate

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
4.1984956413333325

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.597877496506859

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
78.6164

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(benzoyloxy)propyl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040412
     RDKit          3D
DL-Propylene glycol dibenzoate
 37 38  0  0  0  0  0  0  0  0999 V2000
    0.0324   -1.0799    1.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2974   -0.0715    0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4585    1.1653    0.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8355    0.9170    0.7385 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621    0.5290   -0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8259    0.3835   -1.5061 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9100    0.2678   -0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943    0.3975    0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0694    0.1484    0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6588   -0.2363   -0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8835   -0.3702   -1.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5193   -0.1170   -1.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6981    0.0821    0.5224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5382   -0.3062   -0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9845   -0.8220   -1.5111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9835   -0.1429   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7492   -0.5518   -1.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1388   -0.3973   -1.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7642    0.1651   -0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9641    0.5680    0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5787    0.4200    0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1051   -1.2880    1.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5984   -1.9745    1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889   -0.6378    2.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0485   -0.5316   -0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2466    1.5574    1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2730    1.9782    0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2319    0.6997    1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809    0.2484    1.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7206   -0.4261   -0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3639   -0.6719   -2.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8988   -0.2214   -2.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2846   -0.9919   -2.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7611   -0.7160   -2.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8467    0.2772   -0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4435    1.0059    1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9990    0.7439    1.4775 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  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 12  7  1  0
 21 16  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
 21 37  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      13.337   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337   3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.336   5.390   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
HETATM   20  O   UNK     0       8.002   3.080   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2    4    5                                                       
CONECT    3    6    7                                                       
CONECT    4    2    8                                                       
CONECT    5    2    9                                                       
CONECT    6    3   10                                                       
CONECT    7    3   11                                                       
CONECT    8    4   14                                                       
CONECT    9    5   14                                                       
CONECT   10    6   15                                                       
CONECT   11    7   15                                                       
CONECT   12   13   20                                                       
CONECT   13    1   12   21                                                  
CONECT   14    8    9   16                                                  
CONECT   15   10   11   17                                                  
CONECT   16   14   18   20                                                  
CONECT   17   15   19   21                                                  
CONECT   18   16                                                            
CONECT   19   17                                                            
CONECT   20   12   16                                                       
CONECT   21   13   17                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0040412
HETATM    1  C1  UNL     1       0.032  -1.080   1.597  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.297  -0.071   0.485  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.459   1.165   0.798  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.835   0.917   0.738  1.00  0.00           O  
HETATM    5  C4  UNL     1       2.462   0.529  -0.430  1.00  0.00           C  
HETATM    6  O2  UNL     1       1.826   0.383  -1.506  1.00  0.00           O  
HETATM    7  C5  UNL     1       3.910   0.268  -0.465  1.00  0.00           C  
HETATM    8  C6  UNL     1       4.694   0.398   0.652  1.00  0.00           C  
HETATM    9  C7  UNL     1       6.069   0.148   0.614  1.00  0.00           C  
HETATM   10  C8  UNL     1       6.659  -0.236  -0.568  1.00  0.00           C  
HETATM   11  C9  UNL     1       5.883  -0.370  -1.697  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.519  -0.117  -1.633  1.00  0.00           C  
HETATM   13  O3  UNL     1      -1.698   0.082   0.522  1.00  0.00           O  
HETATM   14  C11 UNL     1      -2.538  -0.306  -0.503  1.00  0.00           C  
HETATM   15  O4  UNL     1      -1.985  -0.822  -1.511  1.00  0.00           O  
HETATM   16  C12 UNL     1      -3.983  -0.143  -0.454  1.00  0.00           C  
HETATM   17  C13 UNL     1      -4.749  -0.552  -1.509  1.00  0.00           C  
HETATM   18  C14 UNL     1      -6.139  -0.397  -1.467  1.00  0.00           C  
HETATM   19  C15 UNL     1      -6.764   0.165  -0.373  1.00  0.00           C  
HETATM   20  C16 UNL     1      -5.964   0.568   0.676  1.00  0.00           C  
HETATM   21  C17 UNL     1      -4.579   0.420   0.648  1.00  0.00           C  
HETATM   22  H1  UNL     1       1.105  -1.288   1.576  1.00  0.00           H  
HETATM   23  H2  UNL     1      -0.598  -1.974   1.424  1.00  0.00           H  
HETATM   24  H3  UNL     1      -0.289  -0.638   2.555  1.00  0.00           H  
HETATM   25  H4  UNL     1       0.049  -0.532  -0.445  1.00  0.00           H  
HETATM   26  H5  UNL     1       0.247   1.557   1.817  1.00  0.00           H  
HETATM   27  H6  UNL     1       0.273   1.978   0.031  1.00  0.00           H  
HETATM   28  H7  UNL     1       4.232   0.700   1.581  1.00  0.00           H  
HETATM   29  H8  UNL     1       6.681   0.248   1.481  1.00  0.00           H  
HETATM   30  H9  UNL     1       7.721  -0.426  -0.586  1.00  0.00           H  
HETATM   31  H10 UNL     1       6.364  -0.672  -2.610  1.00  0.00           H  
HETATM   32  H11 UNL     1       3.899  -0.221  -2.525  1.00  0.00           H  
HETATM   33  H12 UNL     1      -4.285  -0.992  -2.371  1.00  0.00           H  
HETATM   34  H13 UNL     1      -6.761  -0.716  -2.295  1.00  0.00           H  
HETATM   35  H14 UNL     1      -7.847   0.277  -0.359  1.00  0.00           H  
HETATM   36  H15 UNL     1      -6.444   1.006   1.530  1.00  0.00           H  
HETATM   37  H16 UNL     1      -3.999   0.744   1.478  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   13   25
CONECT    3    4   26   27
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8    8   12
CONECT    8    9   28
CONECT    9   10   10   29
CONECT   10   11   30
CONECT   11   12   12   31
CONECT   12   32
CONECT   13   14
CONECT   14   15   15   16
CONECT   16   17   17   21
CONECT   17   18   33
CONECT   18   19   19   34
CONECT   19   20   35
CONECT   20   21   21   36
CONECT   21   37
END

HMDB0040412
     RDKit          3D
DL-Propylene glycol dibenzoate
 37 38  0  0  0  0  0  0  0  0999 V2000
    0.0324   -1.0799    1.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2974   -0.0715    0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4585    1.1653    0.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8355    0.9170    0.7385 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621    0.5290   -0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8259    0.3835   -1.5061 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9100    0.2678   -0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943    0.3975    0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0694    0.1484    0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6588   -0.2363   -0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8835   -0.3702   -1.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5193   -0.1170   -1.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6981    0.0821    0.5224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5382   -0.3062   -0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9845   -0.8220   -1.5111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9835   -0.1429   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7492   -0.5518   -1.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1388   -0.3973   -1.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7642    0.1651   -0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9641    0.5680    0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5787    0.4200    0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1051   -1.2880    1.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5984   -1.9745    1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889   -0.6378    2.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0485   -0.5316   -0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2466    1.5574    1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2730    1.9782    0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2319    0.6997    1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809    0.2484    1.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7206   -0.4261   -0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3639   -0.6719   -2.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8988   -0.2214   -2.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2846   -0.9919   -2.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7611   -0.7160   -2.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8467    0.2772   -0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4435    1.0059    1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9990    0.7439    1.4775 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  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 12  7  1  0
 21 16  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
 21 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
DL-Propylene glycol dibenzoic acid	Generator
1,2-Propanediol dibenzoate	HMDB
1,2-Propanediol, 1,2-dibenzoate	HMDB
1,2-Propanediol, dibenzoate	HMDB
FEMA 3419	HMDB
Propane-1,2-diyl dibenzoate	HMDB
Propylene glycol dibenzoate	HMDB
Propyleneglycol dibenzoate	HMDB
1-(Benzoyloxy)propan-2-yl benzoic acid	Generator

Chemical Formula

C₁₇H₁₆O₄

Average Molecular Weight

284.3065

Monoisotopic Molecular Weight

284.104859

IUPAC Name

2-(benzoyloxy)propyl benzoate

Traditional Name

2-(benzoyloxy)propyl benzoate

CAS Registry Number

19224-26-1

SMILES

CC(COC(=O)C1=CC=CC=C1)OC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C17H16O4/c1-13(21-17(19)15-10-6-3-7-11-15)12-20-16(18)14-8-4-2-5-9-14/h2-11,13H,12H2,1H3

InChI Key

UMVMVEZHMZTUHD-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

Benzoate ester
Benzoyl
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Membrane (HMDB: HMDB0040412)
Cell membrane (HMDB: HMDB0040412)

Source

Exogenous

Exogenous (HMDB: HMDB0040412)

Food

Food (HMDB: HMDB0040412)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0040412)

Biological role

Nutrient (HMDB: HMDB0040412)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-3 °C	Not Available
Boiling Point	232.00 °C. @ 12.00 mm Hg	The Good Scents Company Information System
Water Solubility	9.82 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.257 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0086 g/L	ALOGPS
logP	3.56	ALOGPS
logP	4.2	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	78.62 m³·mol⁻¹	ChemAxon
Polarizability	29.8 Å³	ChemAxon
Number of Rings	2	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]+	166.825	31661259
DarkChem	[M-H]-	166.185	31661259
DeepCCS	[M+H]+	173.278	30932474
DeepCCS	[M-H]-	170.92	30932474
DeepCCS	[M-2H]-	203.806	30932474
DeepCCS	[M+Na]+	179.372	30932474
AllCCS	[M+H]+	167.8	32859911
AllCCS	[M+H-H2O]+	164.2	32859911
AllCCS	[M+NH4]+	171.1	32859911
AllCCS	[M+Na]+	172.1	32859911
AllCCS	[M-H]-	170.0	32859911
AllCCS	[M+Na-2H]-	169.6	32859911
AllCCS	[M+HCOO]-	169.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	8.23 minutes	32390414
Predicted by Siyang on May 30, 2022	18.1291 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.75 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	25.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3289.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	554.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	214.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	294.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	471.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	829.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	902.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	73.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1539.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	565.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1774.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	501.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	633.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	433.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	409.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	17.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
DL-Propylene glycol dibenzoate	CC(COC(=O)C1=CC=CC=C1)OC(=O)C1=CC=CC=C1	3285.5	Standard polar	33892256
DL-Propylene glycol dibenzoate	CC(COC(=O)C1=CC=CC=C1)OC(=O)C1=CC=CC=C1	2237.2	Standard non polar	33892256
DL-Propylene glycol dibenzoate	CC(COC(=O)C1=CC=CC=C1)OC(=O)C1=CC=CC=C1	2163.8	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 - DL-Propylene glycol dibenzoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-1900000000-703cccff8459828b6b12	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DL-Propylene glycol dibenzoate 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 - DL-Propylene glycol dibenzoate 10V, Positive-QTOF	splash10-08g0-0940000000-4250e268038a8f1e0291	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DL-Propylene glycol dibenzoate 20V, Positive-QTOF	splash10-08fr-1900000000-51e43a658c29376b141b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DL-Propylene glycol dibenzoate 40V, Positive-QTOF	splash10-0a4i-4900000000-a8e9f4c0e3b0d498890a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DL-Propylene glycol dibenzoate 10V, Negative-QTOF	splash10-0089-1950000000-a608fbe9e8c1238621c5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DL-Propylene glycol dibenzoate 20V, Negative-QTOF	splash10-00di-2900000000-f08bc4893075eb228553	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DL-Propylene glycol dibenzoate 40V, Negative-QTOF	splash10-00b9-7900000000-5c2c7966a8027ca1fed9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DL-Propylene glycol dibenzoate 10V, Negative-QTOF	splash10-03di-1900000000-1ca30623d80ee621ad6b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DL-Propylene glycol dibenzoate 20V, Negative-QTOF	splash10-00fr-7900000000-ce4051ef9e46b0bebed7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DL-Propylene glycol dibenzoate 40V, Negative-QTOF	splash10-004i-9100000000-8ef19dd9df86fd4c157d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DL-Propylene glycol dibenzoate 10V, Positive-QTOF	splash10-0c09-0920000000-2a0aceaa8fa8a6a3c944	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DL-Propylene glycol dibenzoate 20V, Positive-QTOF	splash10-0a4i-2900000000-726fd2957c53f2881f8a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DL-Propylene glycol dibenzoate 40V, Positive-QTOF	splash10-0a6r-5900000000-138b14085fa17a57413a	2021-09-24	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

FDB020144

KNApSAcK ID

Not Available

Chemspider ID

451633

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

517637

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1036131

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 DL-Propylene glycol dibenzoate (HMDB0040412)

MOL for HMDB0040412 (DL-Propylene glycol dibenzoate)

3D MOL for HMDB0040412 (DL-Propylene glycol dibenzoate)

3D SDF for HMDB0040412 (DL-Propylene glycol dibenzoate)

3D-SDF for HMDB0040412 (DL-Propylene glycol dibenzoate)

PDB for HMDB0040412 (DL-Propylene glycol dibenzoate)

3D PDB for HMDB0040412 (DL-Propylene glycol dibenzoate)

SMILES for HMDB0040412 (DL-Propylene glycol dibenzoate)

INCHI for HMDB0040412 (DL-Propylene glycol dibenzoate)

Structure for HMDB0040412 (DL-Propylene glycol dibenzoate)

3D Structure for HMDB0040412 (DL-Propylene glycol dibenzoate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra