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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:39:46 UTC

Update Date

2023-02-21 17:19:45 UTC

HMDB ID

HMDB0030905

Secondary Accession Numbers

HMDB30905

Metabolite Identification

Common Name

1-(4-Methoxyphenyl)-1-penten-3-one

Description

1-(4-Methoxyphenyl)-1-penten-3-one belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. 1-(4-Methoxyphenyl)-1-penten-3-one is a sweet, almond, and anisic tasting compound. Based on a literature review very few articles have been published on 1-(4-Methoxyphenyl)-1-penten-3-one.

Structure

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

HMDB0030905
     RDKit          3D
1-(4-Methoxyphenyl)-1-penten-3-one
 28 28  0  0  0  0  0  0  0  0999 V2000
   -5.5900    0.4051   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3608   -0.4218   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1636    0.4152   -0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3115    1.5817   -0.7542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8148   -0.1480   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7790    0.6219   -0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5966    0.1929   -0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226    1.0816   -0.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421    0.7018   -0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3049   -0.5579   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6281   -0.9592    0.1048 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7235   -0.1434   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2749   -1.4240    0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9353   -1.0625    0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4052    0.9368   -1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7259    1.1501    0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5096   -0.2079   -0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3060   -0.7327    1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3361   -1.3257   -0.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6837   -1.1618    0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9811    1.6406   -0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3536    2.0826   -0.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7243    1.4077   -0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6295   -0.5934    0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5505    0.8795    0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9526   -0.1336   -1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5196   -2.4222    0.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2094   -1.8033    0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 14  7  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  5 20  1  0
  6 21  1  0
  8 22  1  0
  9 23  1  0
 12 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
M  END


  Mrv0541 05061305352D          

 14 14  0  0  0  0            999 V2000
   -0.7145   -3.7125    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   -2.8875    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
    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
    0.0000   -1.6500    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
    0.7145   -0.4125    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   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  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  4  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  3  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13 11  2  0  0  0  0
 14  2  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030905

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(=O)\C=C\C1=CC=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O2/c1-3-11(13)7-4-10-5-8-12(14-2)9-6-10/h4-9H,3H2,1-2H3/b7-4+

> <INCHI_KEY>
SLDQOBRACOQXGE-QPJJXVBHSA-N

> <FORMULA>
C12H14O2

> <MOLECULAR_WEIGHT>
190.2384

> <EXACT_MASS>
190.099379692

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.587242623712847

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1E)-1-(4-methoxyphenyl)pent-1-en-3-one

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
3.0085763639999996

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.4949145670993085

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
57.70110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E)-1-(4-methoxyphenyl)pent-1-en-3-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0030905
     RDKit          3D
1-(4-Methoxyphenyl)-1-penten-3-one
 28 28  0  0  0  0  0  0  0  0999 V2000
   -5.5900    0.4051   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3608   -0.4218   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1636    0.4152   -0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3115    1.5817   -0.7542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8148   -0.1480   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7790    0.6219   -0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5966    0.1929   -0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226    1.0816   -0.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421    0.7018   -0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3049   -0.5579   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6281   -0.9592    0.1048 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7235   -0.1434   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2749   -1.4240    0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9353   -1.0625    0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4052    0.9368   -1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7259    1.1501    0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5096   -0.2079   -0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3060   -0.7327    1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3361   -1.3257   -0.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6837   -1.1618    0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9811    1.6406   -0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3536    2.0826   -0.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7243    1.4077   -0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6295   -0.5934    0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5505    0.8795    0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9526   -0.1336   -1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5196   -2.4222    0.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2094   -1.8033    0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 14  7  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  5 20  1  0
  6 21  1  0
  8 22  1  0
  9 23  1  0
 12 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  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      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   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       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   14                                                            
CONECT    3    1   11                                                       
CONECT    4    7   10                                                       
CONECT    5    8   10                                                       
CONECT    6    9   10                                                       
CONECT    7    4   11                                                       
CONECT    8    5   12                                                       
CONECT    9    6   12                                                       
CONECT   10    4    5    6                                                  
CONECT   11    3    7   13                                                  
CONECT   12    8    9   14                                                  
CONECT   13   11                                                            
CONECT   14    2   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0030905
HETATM    1  C1  UNL     1      -5.590   0.405  -0.350  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.361  -0.422  -0.069  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.164   0.415  -0.356  1.00  0.00           C  
HETATM    4  O1  UNL     1      -3.312   1.582  -0.754  1.00  0.00           O  
HETATM    5  C4  UNL     1      -1.815  -0.148  -0.165  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.779   0.622  -0.429  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.597   0.193  -0.284  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.623   1.082  -0.589  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.942   0.702  -0.461  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.305  -0.558  -0.031  1.00  0.00           C  
HETATM   11  O2  UNL     1       4.628  -0.959   0.105  1.00  0.00           O  
HETATM   12  C10 UNL     1       5.723  -0.143  -0.175  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.275  -1.424   0.266  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.935  -1.063   0.144  1.00  0.00           C  
HETATM   15  H1  UNL     1      -5.405   0.937  -1.312  1.00  0.00           H  
HETATM   16  H2  UNL     1      -5.726   1.150   0.455  1.00  0.00           H  
HETATM   17  H3  UNL     1      -6.510  -0.208  -0.445  1.00  0.00           H  
HETATM   18  H4  UNL     1      -4.306  -0.733   1.014  1.00  0.00           H  
HETATM   19  H5  UNL     1      -4.336  -1.326  -0.715  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.684  -1.162   0.181  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.981   1.641  -0.777  1.00  0.00           H  
HETATM   22  H8  UNL     1       1.354   2.083  -0.930  1.00  0.00           H  
HETATM   23  H9  UNL     1       3.724   1.408  -0.702  1.00  0.00           H  
HETATM   24  H10 UNL     1       6.630  -0.593   0.327  1.00  0.00           H  
HETATM   25  H11 UNL     1       5.550   0.879   0.222  1.00  0.00           H  
HETATM   26  H12 UNL     1       5.953  -0.134  -1.272  1.00  0.00           H  
HETATM   27  H13 UNL     1       2.520  -2.422   0.607  1.00  0.00           H  
HETATM   28  H14 UNL     1       0.209  -1.803   0.398  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4    4    5
CONECT    5    6    6   20
CONECT    6    7   21
CONECT    7    8    8   14
CONECT    8    9   22
CONECT    9   10   10   23
CONECT   10   11   13
CONECT   11   12
CONECT   12   24   25   26
CONECT   13   14   14   27
CONECT   14   28
END

HMDB0030905
     RDKit          3D
1-(4-Methoxyphenyl)-1-penten-3-one
 28 28  0  0  0  0  0  0  0  0999 V2000
   -5.5900    0.4051   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3608   -0.4218   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1636    0.4152   -0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3115    1.5817   -0.7542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8148   -0.1480   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7790    0.6219   -0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5966    0.1929   -0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226    1.0816   -0.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421    0.7018   -0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3049   -0.5579   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6281   -0.9592    0.1048 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7235   -0.1434   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2749   -1.4240    0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9353   -1.0625    0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4052    0.9368   -1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7259    1.1501    0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5096   -0.2079   -0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3060   -0.7327    1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3361   -1.3257   -0.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6837   -1.1618    0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9811    1.6406   -0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3536    2.0826   -0.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7243    1.4077   -0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6295   -0.5934    0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5505    0.8795    0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9526   -0.1336   -1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5196   -2.4222    0.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2094   -1.8033    0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 14  7  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  5 20  1  0
  6 21  1  0
  8 22  1  0
  9 23  1  0
 12 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(P-Methoxyphenyl)-1-penten-3-one	HMDB
Ethone	HMDB
Ethyl P-methoxystyryl ketone	HMDB
FEMA 2673	HMDB

Chemical Formula

C₁₂H₁₄O₂

Average Molecular Weight

190.2384

Monoisotopic Molecular Weight

190.099379692

IUPAC Name

(1E)-1-(4-methoxyphenyl)pent-1-en-3-one

Traditional Name

(1E)-1-(4-methoxyphenyl)pent-1-en-3-one

CAS Registry Number

104-27-8

SMILES

CCC(=O)\C=C\C1=CC=C(OC)C=C1

InChI Identifier

InChI=1S/C12H14O2/c1-3-11(13)7-4-10-5-8-12(14-2)9-6-10/h4-9H,3H2,1-2H3/b7-4+

InChI Key

SLDQOBRACOQXGE-QPJJXVBHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenoxy compound
Anisole
Styrene
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Enone
Acryloyl-group
Alpha,beta-unsaturated ketone
Ketone
Ether
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Sweet

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0030905)
Cell membrane (HMDB: HMDB0030905)

Source

Endogenous

Endogenous (HMDB: HMDB0030905)

Exogenous

Food

Food (HMDB: HMDB0030905)

Exogenous (HMDB: HMDB0030905)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0030905)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	61.3 - 61.9 °C	Not Available
Boiling Point	278.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	289.6 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.658 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.077 g/L	ALOGPS
logP	2.72	ALOGPS
logP	3.01	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	57.7 m³·mol⁻¹	ChemAxon
Polarizability	21.59 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	142.401	30932474
DeepCCS	[M-H]-	140.019	30932474
DeepCCS	[M-2H]-	174.653	30932474
DeepCCS	[M+Na]+	149.276	30932474
AllCCS	[M+H]+	142.7	32859911
AllCCS	[M+H-H2O]+	138.5	32859911
AllCCS	[M+NH4]+	146.7	32859911
AllCCS	[M+Na]+	147.8	32859911
AllCCS	[M-H]-	145.9	32859911
AllCCS	[M+Na-2H]-	146.6	32859911
AllCCS	[M+HCOO]-	147.4	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.	7.33 minutes	32390414
Predicted by Siyang on May 30, 2022	14.888 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.87 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2279.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	496.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	192.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	292.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	241.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	615.0 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	612.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	109.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1386.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	466.8 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	1258.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	397.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	400.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	431.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	450.7 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	9.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(4-Methoxyphenyl)-1-penten-3-one	CCC(=O)\C=C\C1=CC=C(OC)C=C1	2596.8	Standard polar	33892256
1-(4-Methoxyphenyl)-1-penten-3-one	CCC(=O)\C=C\C1=CC=C(OC)C=C1	1631.5	Standard non polar	33892256
1-(4-Methoxyphenyl)-1-penten-3-one	CCC(=O)\C=C\C1=CC=C(OC)C=C1	1778.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-(4-Methoxyphenyl)-1-penten-3-one,1TMS,isomer #1	CC=C(/C=C/C1=CC=C(OC)C=C1)O[Si](C)(C)C	1907.2	Semi standard non polar	33892256
1-(4-Methoxyphenyl)-1-penten-3-one,1TMS,isomer #1	CC=C(/C=C/C1=CC=C(OC)C=C1)O[Si](C)(C)C	1876.5	Standard non polar	33892256
1-(4-Methoxyphenyl)-1-penten-3-one,1TBDMS,isomer #1	CC=C(/C=C/C1=CC=C(OC)C=C1)O[Si](C)(C)C(C)(C)C	2174.0	Semi standard non polar	33892256
1-(4-Methoxyphenyl)-1-penten-3-one,1TBDMS,isomer #1	CC=C(/C=C/C1=CC=C(OC)C=C1)O[Si](C)(C)C(C)(C)C	2114.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 1-(4-Methoxyphenyl)-1-penten-3-one EI-B (Non-derivatized)	splash10-03di-3900000000-9e477ebf4e87fe2634e2	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1-(4-Methoxyphenyl)-1-penten-3-one EI-B (Non-derivatized)	splash10-03di-3900000000-9e477ebf4e87fe2634e2	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(4-Methoxyphenyl)-1-penten-3-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-003r-3900000000-c827736b9453aed65b96	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(4-Methoxyphenyl)-1-penten-3-one 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-(4-Methoxyphenyl)-1-penten-3-one 10V, Positive-QTOF	splash10-0006-0900000000-9927593fee9f077a8182	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4-Methoxyphenyl)-1-penten-3-one 20V, Positive-QTOF	splash10-007o-4900000000-138f6917d9b7515c53eb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4-Methoxyphenyl)-1-penten-3-one 40V, Positive-QTOF	splash10-0udi-9400000000-9c8def79e07c5b6727a5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4-Methoxyphenyl)-1-penten-3-one 10V, Negative-QTOF	splash10-000i-0900000000-82fd1756b7adc842da6f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4-Methoxyphenyl)-1-penten-3-one 20V, Negative-QTOF	splash10-000i-1900000000-6daba471ee49fa46ecd9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4-Methoxyphenyl)-1-penten-3-one 40V, Negative-QTOF	splash10-06dj-3900000000-e807f7025e9927478183	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4-Methoxyphenyl)-1-penten-3-one 10V, Negative-QTOF	splash10-000i-0900000000-bf8db6044c7b8a50701c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4-Methoxyphenyl)-1-penten-3-one 20V, Negative-QTOF	splash10-015i-1900000000-4945cca883e438527545	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4-Methoxyphenyl)-1-penten-3-one 40V, Negative-QTOF	splash10-014i-6900000000-d9deea4a22dd7bc4df89	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4-Methoxyphenyl)-1-penten-3-one 10V, Positive-QTOF	splash10-0006-0900000000-b84cf3b03335a0860280	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4-Methoxyphenyl)-1-penten-3-one 20V, Positive-QTOF	splash10-00dl-3900000000-c8c3180f127eba20e427	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4-Methoxyphenyl)-1-penten-3-one 40V, Positive-QTOF	splash10-004i-9500000000-0fdd00bfa34220d3911f	2021-09-23	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]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	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

FDB002870

KNApSAcK ID

Not Available

Chemspider ID

4707135

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5803450

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1031951

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-(4-Methoxyphenyl)-1-penten-3-one (HMDB0030905)

MOL for HMDB0030905 (1-(4-Methoxyphenyl)-1-penten-3-one)

3D MOL for HMDB0030905 (1-(4-Methoxyphenyl)-1-penten-3-one)

3D SDF for HMDB0030905 (1-(4-Methoxyphenyl)-1-penten-3-one)

3D-SDF for HMDB0030905 (1-(4-Methoxyphenyl)-1-penten-3-one)

PDB for HMDB0030905 (1-(4-Methoxyphenyl)-1-penten-3-one)

3D PDB for HMDB0030905 (1-(4-Methoxyphenyl)-1-penten-3-one)

SMILES for HMDB0030905 (1-(4-Methoxyphenyl)-1-penten-3-one)

INCHI for HMDB0030905 (1-(4-Methoxyphenyl)-1-penten-3-one)

Structure for HMDB0030905 (1-(4-Methoxyphenyl)-1-penten-3-one)

3D Structure for HMDB0030905 (1-(4-Methoxyphenyl)-1-penten-3-one)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra