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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:39:45 UTC

Update Date

2023-02-21 17:19:45 UTC

HMDB ID

HMDB0030904

Secondary Accession Numbers

HMDB30904

Metabolite Identification

Common Name

alpha,alpha-Dimethylanisalacetone

Description

alpha,alpha-Dimethylanisalacetone, also known as α,α-dimethylanisalacetone, belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Based on a literature review very few articles have been published on alpha,alpha-Dimethylanisalacetone.

Structure

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

HMDB0030904
     RDKit          3D
alpha,alpha-Dimethylanisalacetone
 31 31  0  0  0  0  0  0  0  0999 V2000
    5.7146    0.9333    0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042   -0.1977   -0.1404 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7443   -0.4056   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2333   -1.5695   -0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8912   -1.7985   -0.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0007   -0.8542   -0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286   -1.1218   -0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3048   -0.2816    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7402   -0.6172    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1173   -1.6936   -0.4696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7448    0.3313    0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6135    1.6426   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1205   -0.2469    0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5362    0.2834    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8898    0.5332    0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249    1.1937    1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7929    0.7068    0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6534    1.8242   -0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170   -2.3092   -1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4676   -2.7064   -1.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7637   -2.0378   -0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0467    0.6503    0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4407    0.5258    1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9643    2.4861    0.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5481    1.8304   -0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1471    1.5948   -1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1048   -1.2308    1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8188    0.3904    1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4050   -0.3600   -0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8597    1.0443    0.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2787    1.4603    0.7992 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
  6 14  1  0
 14 15  2  0
 15  3  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  5 20  1  0
  7 21  1  0
  8 22  1  0
 11 23  1  0
 12 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
M  END


  Mrv0541 05061305352D          

 15 15  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
   -1.4289   -2.4750    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
    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
    0.7145   -1.2375    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   -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
    0.7145   -0.4125    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   -2.8875    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
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 13  2  0  0  0  0
 15  3  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030904

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(\C=C\C(=O)C(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H16O2/c1-10(2)13(14)9-6-11-4-7-12(15-3)8-5-11/h4-10H,1-3H3/b9-6+

> <INCHI_KEY>
ZIXVMEYRFPMOAV-RMKNXTFCSA-N

> <FORMULA>
C13H16O2

> <MOLECULAR_WEIGHT>
204.2649

> <EXACT_MASS>
204.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.52030444997022

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
3.5515626423333333

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.531244199027702

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
62.27560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.91e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0030904
     RDKit          3D
alpha,alpha-Dimethylanisalacetone
 31 31  0  0  0  0  0  0  0  0999 V2000
    5.7146    0.9333    0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042   -0.1977   -0.1404 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7443   -0.4056   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2333   -1.5695   -0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8912   -1.7985   -0.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0007   -0.8542   -0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286   -1.1218   -0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3048   -0.2816    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7402   -0.6172    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1173   -1.6936   -0.4696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7448    0.3313    0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6135    1.6426   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1205   -0.2469    0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5362    0.2834    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8898    0.5332    0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249    1.1937    1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7929    0.7068    0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6534    1.8242   -0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170   -2.3092   -1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4676   -2.7064   -1.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7637   -2.0378   -0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0467    0.6503    0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4407    0.5258    1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9643    2.4861    0.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5481    1.8304   -0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1471    1.5948   -1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1048   -1.2308    1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8188    0.3904    1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4050   -0.3600   -0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8597    1.0443    0.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2787    1.4603    0.7992 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
  6 14  1  0
 14 15  2  0
 15  3  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  5 20  1  0
  7 21  1  0
  8 22  1  0
 11 23  1  0
 12 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  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      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   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  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   15                                                            
CONECT    4    7   11                                                       
CONECT    5    8   11                                                       
CONECT    6    9   11                                                       
CONECT    7    4   12                                                       
CONECT    8    5   12                                                       
CONECT    9    6   13                                                       
CONECT   10    1    2   13                                                  
CONECT   11    4    5    6                                                  
CONECT   12    7    8   15                                                  
CONECT   13    9   10   14                                                  
CONECT   14   13                                                            
CONECT   15    3   12                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0030904
HETATM    1  C1  UNL     1       5.715   0.933   0.403  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.104  -0.198  -0.140  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.744  -0.406  -0.175  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.233  -1.570  -0.740  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.891  -1.798  -0.786  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.001  -0.854  -0.259  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.429  -1.122  -0.320  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.305  -0.282   0.154  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.740  -0.617   0.058  1.00  0.00           C  
HETATM   10  O2  UNL     1      -3.117  -1.694  -0.470  1.00  0.00           O  
HETATM   11  C9  UNL     1      -3.745   0.331   0.594  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.614   1.643  -0.128  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.121  -0.247   0.530  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.536   0.283   0.292  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.890   0.533   0.348  1.00  0.00           C  
HETATM   16  H1  UNL     1       5.225   1.194   1.358  1.00  0.00           H  
HETATM   17  H2  UNL     1       6.793   0.707   0.530  1.00  0.00           H  
HETATM   18  H3  UNL     1       5.653   1.824  -0.276  1.00  0.00           H  
HETATM   19  H4  UNL     1       3.917  -2.309  -1.153  1.00  0.00           H  
HETATM   20  H5  UNL     1       1.468  -2.706  -1.226  1.00  0.00           H  
HETATM   21  H6  UNL     1      -0.764  -2.038  -0.768  1.00  0.00           H  
HETATM   22  H7  UNL     1      -1.047   0.650   0.614  1.00  0.00           H  
HETATM   23  H8  UNL     1      -3.441   0.526   1.663  1.00  0.00           H  
HETATM   24  H9  UNL     1      -3.964   2.486   0.501  1.00  0.00           H  
HETATM   25  H10 UNL     1      -2.548   1.830  -0.360  1.00  0.00           H  
HETATM   26  H11 UNL     1      -4.147   1.595  -1.108  1.00  0.00           H  
HETATM   27  H12 UNL     1      -5.105  -1.231   1.033  1.00  0.00           H  
HETATM   28  H13 UNL     1      -5.819   0.390   1.099  1.00  0.00           H  
HETATM   29  H14 UNL     1      -5.405  -0.360  -0.531  1.00  0.00           H  
HETATM   30  H15 UNL     1       0.860   1.044   0.715  1.00  0.00           H  
HETATM   31  H16 UNL     1       3.279   1.460   0.799  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3
CONECT    3    4    4   15
CONECT    4    5   19
CONECT    5    6    6   20
CONECT    6    7   14
CONECT    7    8    8   21
CONECT    8    9   22
CONECT    9   10   10   11
CONECT   11   12   13   23
CONECT   12   24   25   26
CONECT   13   27   28   29
CONECT   14   15   15   30
CONECT   15   31
END

HMDB0030904
     RDKit          3D
alpha,alpha-Dimethylanisalacetone
 31 31  0  0  0  0  0  0  0  0999 V2000
    5.7146    0.9333    0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042   -0.1977   -0.1404 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7443   -0.4056   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2333   -1.5695   -0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8912   -1.7985   -0.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0007   -0.8542   -0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286   -1.1218   -0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3048   -0.2816    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7402   -0.6172    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1173   -1.6936   -0.4696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7448    0.3313    0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6135    1.6426   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1205   -0.2469    0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5362    0.2834    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8898    0.5332    0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249    1.1937    1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7929    0.7068    0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6534    1.8242   -0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170   -2.3092   -1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4676   -2.7064   -1.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7637   -2.0378   -0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0467    0.6503    0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4407    0.5258    1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9643    2.4861    0.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5481    1.8304   -0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1471    1.5948   -1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1048   -1.2308    1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8188    0.3904    1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4050   -0.3600   -0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8597    1.0443    0.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2787    1.4603    0.7992 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
  6 14  1  0
 14 15  2  0
 15  3  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  5 20  1  0
  7 21  1  0
  8 22  1  0
 11 23  1  0
 12 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
a,a-Dimethylanisalacetone	Generator
Α,α-dimethylanisalacetone	Generator
1-(4-Methoxyphenyl)-4-methyl-1-penten-3-one	HMDB
1-(4-Methoxyphenyl)-4-methyl-1-penten-3-one, 9ci	HMDB
1-(P-Methoxyphenyl)-4-methyl-1-penten-3-one	HMDB
Homoethone	HMDB
Isopropyl 4-methoxystyryl ketone	HMDB
Methoxystyryl isopropyl ketone	HMDB
P-Methoxylstyryl isopropyl ketone	HMDB

Chemical Formula

C₁₃H₁₆O₂

Average Molecular Weight

204.2649

Monoisotopic Molecular Weight

204.115029756

IUPAC Name

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

Traditional Name

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

CAS Registry Number

67962-14-5

SMILES

COC1=CC=C(\C=C\C(=O)C(C)C)C=C1

InChI Identifier

InChI=1S/C13H16O2/c1-10(2)13(14)9-6-11-4-7-12(15-3)8-5-11/h4-10H,1-3H3/b9-6+

InChI Key

ZIXVMEYRFPMOAV-RMKNXTFCSA-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

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0030904)
Cell membrane (HMDB: HMDB0030904)

Source

Endogenous

Endogenous (HMDB: HMDB0030904)

Exogenous

Food

Food (HMDB: HMDB0030904)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0030904)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.039 g/L	ALOGPS
logP	3.2	ALOGPS
logP	3.55	ChemAxon
logS	-3.7	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	62.28 m³·mol⁻¹	ChemAxon
Polarizability	23.52 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]+	155.014	30932474
DeepCCS	[M-H]-	152.656	30932474
DeepCCS	[M-2H]-	185.692	30932474
DeepCCS	[M+Na]+	161.107	30932474
AllCCS	[M+H]+	145.8	32859911
AllCCS	[M+H-H2O]+	141.7	32859911
AllCCS	[M+NH4]+	149.6	32859911
AllCCS	[M+Na]+	150.7	32859911
AllCCS	[M-H]-	150.0	32859911
AllCCS	[M+Na-2H]-	150.6	32859911
AllCCS	[M+HCOO]-	151.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
alpha,alpha-Dimethylanisalacetone	COC1=CC=C(\C=C\C(=O)C(C)C)C=C1	2710.3	Standard polar	33892256
alpha,alpha-Dimethylanisalacetone	COC1=CC=C(\C=C\C(=O)C(C)C)C=C1	1696.6	Standard non polar	33892256
alpha,alpha-Dimethylanisalacetone	COC1=CC=C(\C=C\C(=O)C(C)C)C=C1	1812.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
alpha,alpha-Dimethylanisalacetone,1TMS,isomer #1	COC1=CC=C(/C=C/C(O[Si](C)(C)C)=C(C)C)C=C1	1918.5	Semi standard non polar	33892256
alpha,alpha-Dimethylanisalacetone,1TMS,isomer #1	COC1=CC=C(/C=C/C(O[Si](C)(C)C)=C(C)C)C=C1	1924.2	Standard non polar	33892256
alpha,alpha-Dimethylanisalacetone,1TBDMS,isomer #1	COC1=CC=C(/C=C/C(O[Si](C)(C)C(C)(C)C)=C(C)C)C=C1	2177.9	Semi standard non polar	33892256
alpha,alpha-Dimethylanisalacetone,1TBDMS,isomer #1	COC1=CC=C(/C=C/C(O[Si](C)(C)C(C)(C)C)=C(C)C)C=C1	2156.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - alpha,alpha-Dimethylanisalacetone EI-B (Non-derivatized)	splash10-03di-4900000000-d7d829dc70b2b49b3982	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - alpha,alpha-Dimethylanisalacetone EI-B (Non-derivatized)	splash10-03di-4900000000-d7d829dc70b2b49b3982	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha,alpha-Dimethylanisalacetone GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ql-4900000000-ec2d28e9220c4dfef967	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha,alpha-Dimethylanisalacetone 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 - alpha,alpha-Dimethylanisalacetone 10V, Positive-QTOF	splash10-0a4i-1390000000-db635a674634f2f70806	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha,alpha-Dimethylanisalacetone 20V, Positive-QTOF	splash10-0ab9-9760000000-e03eefe0198446ce9175	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha,alpha-Dimethylanisalacetone 40V, Positive-QTOF	splash10-0kgo-9600000000-9e59a6eda793aeabb92a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha,alpha-Dimethylanisalacetone 10V, Negative-QTOF	splash10-0udi-1190000000-a0dc6f8f95ccecc93bb2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha,alpha-Dimethylanisalacetone 20V, Negative-QTOF	splash10-0udi-1980000000-14b1fca2bbeca36c3983	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha,alpha-Dimethylanisalacetone 40V, Negative-QTOF	splash10-06dr-3900000000-a21f6db9e852b5d0d181	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha,alpha-Dimethylanisalacetone 10V, Negative-QTOF	splash10-0udi-0090000000-7f5adf74d70ecbe2137c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha,alpha-Dimethylanisalacetone 20V, Negative-QTOF	splash10-0udi-1980000000-2b5a8240497ed8dfee9c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha,alpha-Dimethylanisalacetone 40V, Negative-QTOF	splash10-0uxr-0930000000-01fafc707f397cb48a50	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha,alpha-Dimethylanisalacetone 10V, Positive-QTOF	splash10-0a4i-0090000000-fe365ac24fc5234d6bc6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha,alpha-Dimethylanisalacetone 20V, Positive-QTOF	splash10-0076-9710000000-827e387719bede4868ff	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha,alpha-Dimethylanisalacetone 40V, Positive-QTOF	splash10-0fiu-9620000000-e296f6f7732c9f77f8c5	2021-09-24	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

FDB002869

KNApSAcK ID

Not Available

Chemspider ID

4523733

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5373780

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 alpha,alpha-Dimethylanisalacetone (HMDB0030904)

MOL for HMDB0030904 (alpha,alpha-Dimethylanisalacetone)

3D MOL for HMDB0030904 (alpha,alpha-Dimethylanisalacetone)

3D SDF for HMDB0030904 (alpha,alpha-Dimethylanisalacetone)

3D-SDF for HMDB0030904 (alpha,alpha-Dimethylanisalacetone)

PDB for HMDB0030904 (alpha,alpha-Dimethylanisalacetone)

3D PDB for HMDB0030904 (alpha,alpha-Dimethylanisalacetone)

SMILES for HMDB0030904 (alpha,alpha-Dimethylanisalacetone)

INCHI for HMDB0030904 (alpha,alpha-Dimethylanisalacetone)

Structure for HMDB0030904 (alpha,alpha-Dimethylanisalacetone)

3D Structure for HMDB0030904 (alpha,alpha-Dimethylanisalacetone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra