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Showing metabocard for Benzyl benzoate (HMDB0014814)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:50 UTC
Update Date2022-03-07 02:51:45 UTC
HMDB IDHMDB0014814
Secondary Accession Numbers
  • HMDB14814
Metabolite Identification
Common NameBenzyl benzoate
DescriptionBenzyl benzoate, also known as benylate or benylic acid, belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Benzyl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa). Benzyl benzoate is a faint, sweet, and almond tasting compound. Outside of the human body, benzyl benzoate is found, on average, in the highest concentration within Ceylon cinnamon. Benzyl benzoate has also been detected, but not quantified in, several different foods, such as fennels, garden tomato, annual wild rice, amaranths, and horseradish tree. This could make benzyl benzoate a potential biomarker for the consumption of these foods. Benzyl benzoate is one of the older preparations used to treat scabies. Scabies is a skin infection caused by the mite Sarcoptes scabiei. It is characterized by severe itching (particularly at night), red spots, and may lead to a secondary infection. Benzyl benzoate is lethal to this mite and is therefore useful in the treatment of scabies. It is also used to treat lice infestations of the head and body.
Structure
Data?1586965129
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0014814 (Benzyl benzoate)


  Mrv1652309042000362D          

 16 17  0  0  0  0            999 V2000
    0.0001    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 13  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
Download

3D MOL for HMDB0014814 (Benzyl benzoate)

HMDB0014814
     RDKit          3D
Benzyl benzoate
 28 29  0  0  0  0  0  0  0  0999 V2000
   -0.2442    1.4879    0.1709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7872    0.5247   -0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0093   -0.0763   -1.4192 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3144    0.2577   -1.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2940    0.1493   -0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7128    1.2778    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6241    1.2123    1.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1496    0.0048    1.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7377   -1.1319    0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8225   -1.0574   -0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1469    0.1024   -0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8658    0.7553    0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1773    0.3898    1.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7541   -0.6691    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0464   -1.3335   -0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7375   -0.9339   -0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945    1.2692   -2.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180   -0.4529   -2.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3412    2.2732   -0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9468    2.1132    1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8747   -0.0490    2.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1536   -2.0759    1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994   -1.9486   -0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4557    1.5753    1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7556    0.8952    1.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7820   -0.9437    0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5321   -2.1399   -1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2075   -1.4760   -1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 10  5  1  0
 16 11  1  0
  4 17  1  0
  4 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
M  END
Download

3D SDF for HMDB0014814 (Benzyl benzoate)


  Mrv1652309042000362D          

 16 17  0  0  0  0            999 V2000
    0.0001    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 13  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014814

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2

> <INCHI_KEY>
SESFRYSPDFLNCH-UHFFFAOYSA-N

> <FORMULA>
C14H12O2

> <MOLECULAR_WEIGHT>
212.2439

> <EXACT_MASS>
212.083729628

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
22.853766005726815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl benzoate

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
3.7011958973333328

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.900968503924089

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
62.69590000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl benzoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0014814 (Benzyl benzoate)

HMDB0014814
     RDKit          3D
Benzyl benzoate
 28 29  0  0  0  0  0  0  0  0999 V2000
   -0.2442    1.4879    0.1709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7872    0.5247   -0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0093   -0.0763   -1.4192 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3144    0.2577   -1.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2940    0.1493   -0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7128    1.2778    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6241    1.2123    1.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1496    0.0048    1.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7377   -1.1319    0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8225   -1.0574   -0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1469    0.1024   -0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8658    0.7553    0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1773    0.3898    1.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7541   -0.6691    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0464   -1.3335   -0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7375   -0.9339   -0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945    1.2692   -2.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180   -0.4529   -2.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3412    2.2732   -0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9468    2.1132    1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8747   -0.0490    2.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1536   -2.0759    1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994   -1.9486   -0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4557    1.5753    1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7556    0.8952    1.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7820   -0.9437    0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5321   -2.1399   -1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2075   -1.4760   -1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 10  5  1  0
 16 11  1  0
  4 17  1  0
  4 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
M  END
Download

PDB for HMDB0014814 (Benzyl benzoate)

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  O   UNK     0       0.000   0.770   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      -1.334   3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.667   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001  -1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335  -0.770   0.000  0.00  0.00           C+0
CONECT    1    4    8                                                       
CONECT    2    8                                                            
CONECT    3    4    6    7                                                  
CONECT    4    1    3                                                       
CONECT    5    8   11   12                                                  
CONECT    6    3    9                                                       
CONECT    7    3   10                                                       
CONECT    8    1    2    5                                                  
CONECT    9    6   13                                                       
CONECT   10    7   13                                                       
CONECT   11    5   14                                                       
CONECT   12    5   15                                                       
CONECT   13    9   10                                                       
CONECT   14   11   16                                                       
CONECT   15   12   16                                                       
CONECT   16   14   15                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END
Download

3D PDB for HMDB0014814 (Benzyl benzoate)

COMPND    HMDB0014814
HETATM    1  O1  UNL     1      -0.244   1.488   0.171  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.787   0.525  -0.461  1.00  0.00           C  
HETATM    3  O2  UNL     1       0.009  -0.076  -1.419  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.314   0.258  -1.755  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.294   0.149  -0.647  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.713   1.278   0.023  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.624   1.212   1.064  1.00  0.00           C  
HETATM    8  C6  UNL     1       4.150   0.005   1.472  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.738  -1.132   0.809  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.822  -1.057  -0.236  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.147   0.102  -0.180  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.866   0.755   0.788  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.177   0.390   1.098  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.754  -0.669   0.394  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.046  -1.333  -0.580  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.738  -0.934  -0.857  1.00  0.00           C  
HETATM   17  H1  UNL     1       1.395   1.269  -2.253  1.00  0.00           H  
HETATM   18  H2  UNL     1       1.618  -0.453  -2.582  1.00  0.00           H  
HETATM   19  H3  UNL     1       2.341   2.273  -0.247  1.00  0.00           H  
HETATM   20  H4  UNL     1       3.947   2.113   1.585  1.00  0.00           H  
HETATM   21  H5  UNL     1       4.875  -0.049   2.300  1.00  0.00           H  
HETATM   22  H6  UNL     1       4.154  -2.076   1.133  1.00  0.00           H  
HETATM   23  H7  UNL     1       2.499  -1.949  -0.756  1.00  0.00           H  
HETATM   24  H8  UNL     1      -2.456   1.575   1.352  1.00  0.00           H  
HETATM   25  H9  UNL     1      -4.756   0.895   1.858  1.00  0.00           H  
HETATM   26  H10 UNL     1      -5.782  -0.944   0.647  1.00  0.00           H  
HETATM   27  H11 UNL     1      -4.532  -2.140  -1.093  1.00  0.00           H  
HETATM   28  H12 UNL     1      -2.208  -1.476  -1.627  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   11
CONECT    3    4
CONECT    4    5   17   18
CONECT    5    6    6   10
CONECT    6    7   19
CONECT    7    8    8   20
CONECT    8    9   21
CONECT    9   10   10   22
CONECT   10   23
CONECT   11   12   12   16
CONECT   12   13   24
CONECT   13   14   14   25
CONECT   14   15   26
CONECT   15   16   16   27
CONECT   16   28
END
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SMILES for HMDB0014814 (Benzyl benzoate)

O=C(OCC1=CC=CC=C1)C1=CC=CC=C1
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INCHI for HMDB0014814 (Benzyl benzoate)

InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
BenylateChEBI
BENZOIC ACID phenylmethylesterChEBI
Benzoic acid, benzyl esterChEBI
Benzoic acid, phenylmethyl esterChEBI
Phenylmethyl benzoateChEBI
Benylic acidGenerator
BENZOate phenylmethylesterGenerator
Benzoate, benzyl esterGenerator
Benzoate, phenylmethyl esterGenerator
Phenylmethyl benzoic acidGenerator
Benzyl benzoic acidGenerator
BenzanilMeSH, HMDB
NovoscabinMeSH, HMDB
BenzemulMeSH, HMDB
Benzylbenzoaat smeersel fnaMeSH, HMDB
AcarosanMeSH, HMDB
AnsarMeSH, HMDB
AcarilMeSH, HMDB
AntiscabiosumMeSH, HMDB
AscabiolMeSH, HMDB
Chemical FormulaC14H12O2
Average Molecular Weight212.2439
Monoisotopic Molecular Weight212.083729628
IUPAC Namebenzyl benzoate
Traditional Namebenzyl benzoate
CAS Registry Number120-51-4
SMILES
O=C(OCC1=CC=CC=C1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2
InChI KeySESFRYSPDFLNCH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acid esters
Alternative Parents
Substituents
  • Benzyloxycarbonyl
  • Benzoate ester
  • Benzoyl
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point21 °CNot Available
Boiling Point323.00 to 324.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.02 g/LNot Available
LogP3.7Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.02 g/LALOGPS
logP3.43ALOGPS
logP3.7ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity62.7 m³·mol⁻¹ChemAxon
Polarizability22.85 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+147.78131661259
DarkChem[M-H]-147.90831661259
DeepCCS[M+H]+145.37630932474
DeepCCS[M-H]-142.9830932474
DeepCCS[M-2H]-176.74130932474
DeepCCS[M+Na]+151.45330932474
AllCCS[M+H]+147.532859911
AllCCS[M+H-H2O]+143.332859911
AllCCS[M+NH4]+151.432859911
AllCCS[M+Na]+152.532859911
AllCCS[M-H]-150.832859911
AllCCS[M+Na-2H]-150.532859911
AllCCS[M+HCOO]-150.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Benzyl benzoateO=C(OCC1=CC=CC=C1)C1=CC=CC=C12547.0Standard polar33892256
Benzyl benzoateO=C(OCC1=CC=CC=C1)C1=CC=CC=C11754.5Standard non polar33892256
Benzyl benzoateO=C(OCC1=CC=CC=C1)C1=CC=CC=C11770.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Benzyl benzoate EI-B (Non-derivatized)splash10-0a4i-9600000000-053d8df1e84bfa72c8072017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Benzyl benzoate EI-B (Non-derivatized)splash10-0a4i-7920000000-b0cd2b3fa8283d974d762017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Benzyl benzoate EI-B (Non-derivatized)splash10-0a4l-9810000000-7d82df2148f364364d372017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Benzyl benzoate EI-B (Non-derivatized)splash10-0a4i-9810000000-e3b80444bd7ae94375902017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Benzyl benzoate EI-B (Non-derivatized)splash10-0a4i-3930000000-fa4d81201ce0caa8539c2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Benzyl benzoate CI-B (Non-derivatized)splash10-0a4i-5910000000-c5210f9077b94a2f81e12017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Benzyl benzoate EI-B (Non-derivatized)splash10-056r-9300000000-b15752c1190b0242b1152017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Benzyl benzoate EI-B (Non-derivatized)splash10-0a4i-7920000000-e4f7251f775b85f6af092017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Benzyl benzoate EI-B (Non-derivatized)splash10-0a4l-9610000000-37d8d16fbb06548d46142017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Benzyl benzoate EI-B (Non-derivatized)splash10-0a4i-4920000000-a552e18b70960ed092be2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Benzyl benzoate EI-B (Non-derivatized)splash10-0a4i-9720000000-f05c57dce7b414894a2e2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Benzyl benzoate EI-B (Non-derivatized)splash10-0a4i-9600000000-053d8df1e84bfa72c8072018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Benzyl benzoate EI-B (Non-derivatized)splash10-0a4i-7920000000-b0cd2b3fa8283d974d762018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Benzyl benzoate EI-B (Non-derivatized)splash10-0a4l-9810000000-7d82df2148f364364d372018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Benzyl benzoate EI-B (Non-derivatized)splash10-0a4i-9810000000-e3b80444bd7ae94375902018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Benzyl benzoate EI-B (Non-derivatized)splash10-0a4i-3930000000-fa4d81201ce0caa8539c2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Benzyl benzoate CI-B (Non-derivatized)splash10-0a4i-5910000000-c5210f9077b94a2f81e12018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Benzyl benzoate EI-B (Non-derivatized)splash10-056r-9300000000-b15752c1190b0242b1152018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Benzyl benzoate EI-B (Non-derivatized)splash10-0a4i-7920000000-e4f7251f775b85f6af092018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Benzyl benzoate EI-B (Non-derivatized)splash10-0a4l-9610000000-37d8d16fbb06548d46142018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Benzyl benzoate EI-B (Non-derivatized)splash10-0a4i-4920000000-a552e18b70960ed092be2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Benzyl benzoate EI-B (Non-derivatized)splash10-0a4i-9720000000-f05c57dce7b414894a2e2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzyl benzoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-5f1ad29b0d2e8f8a42c72017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzyl benzoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzyl benzoate ESI-QFT 14V, positive-QTOFsplash10-0006-0910000000-6b126db6e8a8cd28cc922020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzyl benzoate ESI-QFT 19V, positive-QTOFsplash10-01pp-1900000000-fc4ec954deb254aebe432020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzyl benzoate ESI-QFT 27V, positive-QTOFsplash10-0gwb-3900000000-fa65eef00b7716b973cb2020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzyl benzoate ESI-QFT 14V, positive-QTOFsplash10-03di-2950000000-d7a69cff0ba48077d60a2020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzyl benzoate ESI-QFT 19V, positive-QTOFsplash10-0ik9-4920000000-7a2f3c483012572a195f2020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzyl benzoate ESI-QFT 27V, positive-QTOFsplash10-1009-7900000000-35c5b4005999dda19e872020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzyl benzoate Linear Ion Trap 35V, positive-QTOFsplash10-00di-0900000000-bb3de5861ac8095ebd912020-07-21HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl benzoate 10V, Positive-QTOFsplash10-03dl-5490000000-15fa8c981873e04a41042015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl benzoate 20V, Positive-QTOFsplash10-0006-9410000000-dd2fad4669879cae9bab2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl benzoate 40V, Positive-QTOFsplash10-052f-9400000000-ed36c8093ac8fb2fcec92015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl benzoate 10V, Negative-QTOFsplash10-03di-1290000000-9376f66197b6ec97a0652015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl benzoate 20V, Negative-QTOFsplash10-0hb9-5940000000-0cd238ce8d207b3f089f2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl benzoate 40V, Negative-QTOFsplash10-004i-9500000000-3b482d60ff1be3b17be12015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl benzoate 10V, Positive-QTOFsplash10-03dl-5490000000-15fa8c981873e04a41042015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl benzoate 20V, Positive-QTOFsplash10-0006-9410000000-dd2fad4669879cae9bab2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl benzoate 40V, Positive-QTOFsplash10-052f-9400000000-ed36c8093ac8fb2fcec92015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl benzoate 10V, Negative-QTOFsplash10-03di-1290000000-9376f66197b6ec97a0652015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl benzoate 20V, Negative-QTOFsplash10-0hb9-5940000000-0cd238ce8d207b3f089f2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl benzoate 40V, Negative-QTOFsplash10-004i-9500000000-3b482d60ff1be3b17be12015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl benzoate 10V, Positive-QTOFsplash10-0006-9030000000-c8f25150658dafafac5b2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl benzoate 20V, Positive-QTOFsplash10-0006-9100000000-ee4b5bc3c77dd45eeb372021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl benzoate 40V, Positive-QTOFsplash10-0006-9200000000-3519e8277ebf32f229212021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl benzoate 10V, Negative-QTOFsplash10-03di-0090000000-3436b87f373d7fbcaf9c2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl benzoate 20V, Negative-QTOFsplash10-0bt9-4970000000-0f6a4e5911bddfc1a7502021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl benzoate 40V, Negative-QTOFsplash10-004i-9600000000-434b30b8e7982413b5fb2021-10-11Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00676 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00676 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB00676
Phenol Explorer Compound IDNot Available
FooDB IDFDB012844
KNApSAcK IDC00019221
Chemspider ID13856959
KEGG Compound IDC12537
BioCyc IDCPD-6443
BiGG IDNot Available
Wikipedia LinkBenzyl_Benzoate
METLIN IDNot Available
PubChem Compound2345
PDB IDBZM
ChEBI ID41237
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1001672
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Buffet M, Dupin N: Current treatments for scabies. Fundam Clin Pharmacol. 2003 Apr;17(2):217-25. [PubMed:12667233 ]
  2. Bachewar NP, Thawani VR, Mali SN, Gharpure KJ, Shingade VP, Dakhale GN: Comparison of safety, efficacy, and cost effectiveness of benzyl benzoate, permethrin, and ivermectin in patients of scabies. Indian J Pharmacol. 2009 Feb;41(1):9-14. doi: 10.4103/0253-7613.48882. [PubMed:20177574 ]