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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:50:30 UTC

Update Date

2023-02-21 17:22:20 UTC

HMDB ID

HMDB0032561

Secondary Accession Numbers

HMDB32561

Metabolite Identification

Common Name

1,3-Diphenyl-2-propanone

Description

1,3-Diphenyl-2-propanone belongs to the class of organic compounds known as linear 1,3-diarylpropanoids. These are organic compounds with a structure based on a C6-C3-C6 skeleton, where the two benzene rings are not linked together. 1,3-Diphenyl-2-propanone is an almond, benzaldehyde, and bitter tasting compound. Based on a literature review very few articles have been published on 1,3-Diphenyl-2-propanone.

Structure

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

HMDB0032561
     RDKit          3D
1,3-Diphenyl-2-propanone
 30 31  0  0  0  0  0  0  0  0999 V2000
   -0.0772    0.4698    1.6961 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083   -0.1069    0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9179    0.3007   -0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346    0.3392   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9930    1.4139    0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3208    1.3681    0.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0433    0.2213    0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4155   -0.8805    0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0879   -0.8272   -0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0246   -1.1710    0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3857   -0.5765    0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6465    0.7195    0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9042    1.2716    0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9282    0.4570    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7226   -0.8752   -0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4449   -1.3629   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483   -0.3895   -1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6486    1.3348   -0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4208    2.3397    0.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8467    2.2346    1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1097    0.1487    0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9280   -1.8123    0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5954   -1.6961   -0.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290   -1.7439    1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7857   -1.9147   -0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    1.3897    0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0345    2.3030    0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8918    0.9221   -0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5568   -1.4706   -0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2538   -2.4064   -0.3522 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  2 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9  4  1  0
 16 11  1  0
  3 17  1  0
  3 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
M  END


  Mrv0541 05061306332D          

 16 17  0  0  0  0            999 V2000
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    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
    0.0000    0.8250    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    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
    0.0000    2.4750    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  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032561

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C(CC1=CC=CC=C1)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O/c16-15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2

> <INCHI_KEY>
YFKBXYGUSOXJGS-UHFFFAOYSA-N

> <FORMULA>
C15H14O

> <MOLECULAR_WEIGHT>
210.2711

> <EXACT_MASS>
210.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.959520347588597

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-diphenylpropan-2-one

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
3.774959447666667

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.583781333095505

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.090066402271656

> <JCHEM_PKA_STRONGEST_BASIC>
-7.523631507985465

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
65.6386

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dibenzyl ketone

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0032561
     RDKit          3D
1,3-Diphenyl-2-propanone
 30 31  0  0  0  0  0  0  0  0999 V2000
   -0.0772    0.4698    1.6961 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083   -0.1069    0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9179    0.3007   -0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346    0.3392   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9930    1.4139    0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3208    1.3681    0.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0433    0.2213    0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4155   -0.8805    0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0879   -0.8272   -0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0246   -1.1710    0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3857   -0.5765    0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6465    0.7195    0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9042    1.2716    0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9282    0.4570    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7226   -0.8752   -0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4449   -1.3629   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483   -0.3895   -1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6486    1.3348   -0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4208    2.3397    0.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8467    2.2346    1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1097    0.1487    0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9280   -1.8123    0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5954   -1.6961   -0.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290   -1.7439    1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7857   -1.9147   -0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    1.3897    0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0345    2.3030    0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8918    0.9221   -0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5568   -1.4706   -0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2538   -2.4064   -0.3522 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  2 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9  4  1  0
 16 11  1  0
  3 17  1  0
  3 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  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      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   9.240   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    3    4                                                       
CONECT    2    5    6                                                       
CONECT    3    1    7                                                       
CONECT    4    1    8                                                       
CONECT    5    2    9                                                       
CONECT    6    2   10                                                       
CONECT    7    3   13                                                       
CONECT    8    4   13                                                       
CONECT    9    5   14                                                       
CONECT   10    6   14                                                       
CONECT   11   13   15                                                       
CONECT   12   14   15                                                       
CONECT   13    7    8   11                                                  
CONECT   14    9   10   12                                                  
CONECT   15   11   12   16                                                  
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0032561
HETATM    1  O1  UNL     1      -0.077   0.470   1.696  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.008  -0.107   0.620  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.918   0.301  -0.471  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.335   0.339  -0.052  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.993   1.414   0.481  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.321   1.368   0.848  1.00  0.00           C  
HETATM    7  C6  UNL     1      -5.043   0.221   0.690  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.415  -0.881   0.158  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.088  -0.827  -0.208  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.025  -1.171   0.466  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.386  -0.576   0.340  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.646   0.719   0.638  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.904   1.272   0.510  1.00  0.00           C  
HETATM   14  C13 UNL     1       4.928   0.457   0.059  1.00  0.00           C  
HETATM   15  C14 UNL     1       4.723  -0.875  -0.261  1.00  0.00           C  
HETATM   16  C15 UNL     1       3.445  -1.363  -0.111  1.00  0.00           C  
HETATM   17  H1  UNL     1      -0.748  -0.390  -1.345  1.00  0.00           H  
HETATM   18  H2  UNL     1      -0.649   1.335  -0.849  1.00  0.00           H  
HETATM   19  H3  UNL     1      -2.421   2.340   0.610  1.00  0.00           H  
HETATM   20  H4  UNL     1      -4.847   2.235   1.274  1.00  0.00           H  
HETATM   21  H5  UNL     1      -6.110   0.149   0.982  1.00  0.00           H  
HETATM   22  H6  UNL     1      -4.928  -1.812   0.006  1.00  0.00           H  
HETATM   23  H7  UNL     1      -2.595  -1.696  -0.630  1.00  0.00           H  
HETATM   24  H8  UNL     1       1.029  -1.744   1.450  1.00  0.00           H  
HETATM   25  H9  UNL     1       0.786  -1.915  -0.300  1.00  0.00           H  
HETATM   26  H10 UNL     1       1.871   1.390   0.993  1.00  0.00           H  
HETATM   27  H11 UNL     1       4.035   2.303   0.756  1.00  0.00           H  
HETATM   28  H12 UNL     1       5.892   0.922  -0.037  1.00  0.00           H  
HETATM   29  H13 UNL     1       5.557  -1.471  -0.604  1.00  0.00           H  
HETATM   30  H14 UNL     1       3.254  -2.406  -0.352  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   10
CONECT    3    4   17   18
CONECT    4    5    5    9
CONECT    5    6   19
CONECT    6    7    7   20
CONECT    7    8   21
CONECT    8    9    9   22
CONECT    9   23
CONECT   10   11   24   25
CONECT   11   12   12   16
CONECT   12   13   26
CONECT   13   14   14   27
CONECT   14   15   28
CONECT   15   16   16   29
CONECT   16   30
END

HMDB0032561
     RDKit          3D
1,3-Diphenyl-2-propanone
 30 31  0  0  0  0  0  0  0  0999 V2000
   -0.0772    0.4698    1.6961 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083   -0.1069    0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9179    0.3007   -0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346    0.3392   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9930    1.4139    0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3208    1.3681    0.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0433    0.2213    0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4155   -0.8805    0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0879   -0.8272   -0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0246   -1.1710    0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3857   -0.5765    0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6465    0.7195    0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9042    1.2716    0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9282    0.4570    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7226   -0.8752   -0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4449   -1.3629   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483   -0.3895   -1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6486    1.3348   -0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4208    2.3397    0.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8467    2.2346    1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1097    0.1487    0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9280   -1.8123    0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5954   -1.6961   -0.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290   -1.7439    1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7857   -1.9147   -0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    1.3897    0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0345    2.3030    0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8918    0.9221   -0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5568   -1.4706   -0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2538   -2.4064   -0.3522 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  2 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9  4  1  0
 16 11  1  0
  3 17  1  0
  3 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,3-Diphenyl-propan-2-one	HMDB
1,3-Diphenylacetone	HMDB
1,3-Diphenylpropanone	HMDB
alpha,Alpha'-diphenylacetone	HMDB
Benzyl ketone	HMDB
Dibenzyl ketone	HMDB
FEMA 2397	HMDB

Chemical Formula

C₁₅H₁₄O

Average Molecular Weight

210.2711

Monoisotopic Molecular Weight

210.10446507

IUPAC Name

1,3-diphenylpropan-2-one

Traditional Name

dibenzyl ketone

CAS Registry Number

102-04-5

SMILES

O=C(CC1=CC=CC=C1)CC1=CC=CC=C1

InChI Identifier

InChI=1S/C15H14O/c16-15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2

InChI Key

YFKBXYGUSOXJGS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear 1,3-diarylpropanoids. These are organic compounds with a structure based on a C6-C3-C6 skeleton, where the two benzene rings are not linked together.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Not Available

Direct Parent

Linear 1,3-diarylpropanoids

Alternative Parents

Substituents

Linear 1,3-diarylpropanoid
Benzenoid
Monocyclic benzene moiety
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Bitter

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0032561)
Cell membrane (HMDB: HMDB0032561)

Source

Endogenous

Endogenous (HMDB: HMDB0032561)

Exogenous

Food

Food (HMDB: HMDB0032561)

Exogenous (HMDB: HMDB0032561)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0032561)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	35 - 36 °C	Not Available
Boiling Point	330.00 to 331.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	74.43 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.180 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.012 g/L	ALOGPS
logP	3.24	ALOGPS
logP	3.77	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	15.09	ChemAxon
pKa (Strongest Basic)	-7.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	65.64 m³·mol⁻¹	ChemAxon
Polarizability	23.96 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	149.239	31661259
DarkChem	[M-H]-	148.592	31661259
DeepCCS	[M+H]+	147.026	30932474
DeepCCS	[M-H]-	144.63	30932474
DeepCCS	[M-2H]-	178.338	30932474
DeepCCS	[M+Na]+	153.15	30932474
AllCCS	[M+H]+	147.9	32859911
AllCCS	[M+H-H2O]+	143.6	32859911
AllCCS	[M+NH4]+	152.0	32859911
AllCCS	[M+Na]+	153.2	32859911
AllCCS	[M-H]-	151.5	32859911
AllCCS	[M+Na-2H]-	151.3	32859911
AllCCS	[M+HCOO]-	151.3	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.	8.89 minutes	32390414
Predicted by Siyang on May 30, 2022	17.1329 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.41 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2524.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	596.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	232.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	349.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	358.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	787.7 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	758.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	120.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1622.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	635.8 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	1528.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	465.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	468.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	416.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	445.1 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	8.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,3-Diphenyl-2-propanone	O=C(CC1=CC=CC=C1)CC1=CC=CC=C1	2661.6	Standard polar	33892256
1,3-Diphenyl-2-propanone	O=C(CC1=CC=CC=C1)CC1=CC=CC=C1	1776.9	Standard non polar	33892256
1,3-Diphenyl-2-propanone	O=C(CC1=CC=CC=C1)CC1=CC=CC=C1	1821.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,3-Diphenyl-2-propanone,1TMS,isomer #1	C[Si](C)(C)OC(=CC1=CC=CC=C1)CC1=CC=CC=C1	1994.4	Semi standard non polar	33892256
1,3-Diphenyl-2-propanone,1TMS,isomer #1	C[Si](C)(C)OC(=CC1=CC=CC=C1)CC1=CC=CC=C1	1923.5	Standard non polar	33892256
1,3-Diphenyl-2-propanone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=CC1=CC=CC=C1)CC1=CC=CC=C1	2228.3	Semi standard non polar	33892256
1,3-Diphenyl-2-propanone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=CC1=CC=CC=C1)CC1=CC=CC=C1	2155.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 1,3-Diphenyl-2-propanone EI-B (Non-derivatized)	splash10-0006-9000000000-1a46c1ad4fe2dc9b7120	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1,3-Diphenyl-2-propanone EI-B (Non-derivatized)	splash10-0006-9200000000-8fe40f45465094b7fef7	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1,3-Diphenyl-2-propanone EI-B (Non-derivatized)	splash10-0006-9000000000-1a46c1ad4fe2dc9b7120	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1,3-Diphenyl-2-propanone EI-B (Non-derivatized)	splash10-0006-9200000000-8fe40f45465094b7fef7	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3-Diphenyl-2-propanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9100000000-348d174f2482c5690a2e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3-Diphenyl-2-propanone 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 - 1,3-Diphenyl-2-propanone 10V, Positive-QTOF	splash10-03di-1290000000-fe98594e995a63199e36	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Diphenyl-2-propanone 20V, Positive-QTOF	splash10-0296-7950000000-ed0aa49fb19f7af8f22c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Diphenyl-2-propanone 40V, Positive-QTOF	splash10-0006-9400000000-5534f70e9c46708c1e90	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Diphenyl-2-propanone 10V, Negative-QTOF	splash10-0a4i-0090000000-d802d8692ca7db74dd14	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Diphenyl-2-propanone 20V, Negative-QTOF	splash10-0a4i-2290000000-97bd5d4517dcd17d1234	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Diphenyl-2-propanone 40V, Negative-QTOF	splash10-0036-9700000000-b78484b940c8d028e5e0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Diphenyl-2-propanone 10V, Positive-QTOF	splash10-03di-1190000000-2c035b6e9f639102e1df	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Diphenyl-2-propanone 20V, Positive-QTOF	splash10-0006-9330000000-6ca82150fd142706a215	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Diphenyl-2-propanone 40V, Positive-QTOF	splash10-0006-9100000000-c49e7c3ac741134e1811	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Diphenyl-2-propanone 10V, Negative-QTOF	splash10-0a4i-3090000000-087ce30c22b573e8edde	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Diphenyl-2-propanone 20V, Negative-QTOF	splash10-052f-9060000000-6f8bbc76284b030b64bf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Diphenyl-2-propanone 40V, Negative-QTOF	splash10-0006-7900000000-f6fb677fa4e9023e1b83	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+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

FDB010493

KNApSAcK ID

Not Available

Chemspider ID

21105887

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7593

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1005501

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 1,3-Diphenyl-2-propanone (HMDB0032561)

MOL for HMDB0032561 (1,3-Diphenyl-2-propanone)

3D MOL for HMDB0032561 (1,3-Diphenyl-2-propanone)

3D SDF for HMDB0032561 (1,3-Diphenyl-2-propanone)

3D-SDF for HMDB0032561 (1,3-Diphenyl-2-propanone)

PDB for HMDB0032561 (1,3-Diphenyl-2-propanone)

3D PDB for HMDB0032561 (1,3-Diphenyl-2-propanone)

SMILES for HMDB0032561 (1,3-Diphenyl-2-propanone)

INCHI for HMDB0032561 (1,3-Diphenyl-2-propanone)

Structure for HMDB0032561 (1,3-Diphenyl-2-propanone)

3D Structure for HMDB0032561 (1,3-Diphenyl-2-propanone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra