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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:39:13 UTC

Update Date

2023-02-21 17:19:42 UTC

HMDB ID

HMDB0030816

Secondary Accession Numbers

HMDB30816

Metabolite Identification

Common Name

6-Acetyl-2,2-dimethyl-2H-1-benzopyran

Description

6-Acetyl-2,2-dimethyl-2H-1-benzopyran belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position. 6-Acetyl-2,2-dimethyl-2H-1-benzopyran is found, on average, in the highest concentration within sunflowers (Helianthus annuus). 6-Acetyl-2,2-dimethyl-2H-1-benzopyran has also been detected, but not quantified in, fats and oils. This could make 6-acetyl-2,2-dimethyl-2H-1-benzopyran a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 6-Acetyl-2,2-dimethyl-2H-1-benzopyran.

Structure

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

HMDB0030816
     RDKit          3D
6-Acetyl-2,2-dimethyl-2H-1-benzopyran
 29 30  0  0  0  0  0  0  0  0999 V2000
    4.8560   -0.6873    0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8260   -0.2523   -0.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2173    0.0772   -1.7972 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335   -0.2172   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0724   -0.5898    1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7723   -0.5763    1.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2432   -0.1716    0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175    0.2000   -0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4429    0.1812   -1.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9164    0.6311   -1.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720    0.6463   -1.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5870    0.2570    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2743    1.4311    0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6636   -0.8089   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5567   -0.1444    0.9740 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4736   -1.6200    0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0198    0.0504    1.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8320   -0.8515   -0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8216   -0.9181    1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5048   -0.8692    2.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6651    0.4898   -2.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6644    0.9341   -2.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9272    0.9733   -1.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8374    0.9576    1.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4725    2.0314    1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9244    1.9956    0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576   -1.6727   -0.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5001   -0.3515   -0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0582   -1.1252    0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  9  4  1  0
 15  7  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  5 19  1  0
  6 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 13 24  1  0
 13 25  1  0
 13 26  1  0
 14 27  1  0
 14 28  1  0
 14 29  1  0
M  END


  Mrv0541 05061305312D          

 15 16  0  0  0  0            999 V2000
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559    1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    2.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
    2.1434    1.2375    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
   -1.4289    0.8250    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    1.2375    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  6  2  0  0  0  0
  9  1  1  0  0  0  0
 10  4  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 12 11  2  0  0  0  0
 13  2  1  0  0  0  0
 13  3  1  0  0  0  0
 13  7  1  0  0  0  0
 14  9  2  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030816

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C1=CC2=C(OC(C)(C)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3

> <INCHI_KEY>
ZAJTXVHECZCXLH-UHFFFAOYSA-N

> <FORMULA>
C13H14O2

> <MOLECULAR_WEIGHT>
202.2491

> <EXACT_MASS>
202.099379692

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.560481946080063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2,2-dimethyl-2H-chromen-6-yl)ethan-1-one

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
2.4315167366666666

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.236806410998476

> <JCHEM_PKA_STRONGEST_BASIC>
-4.915994971033945

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
60.85420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2,2-dimethylchromen-6-yl)ethanone

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0030816
     RDKit          3D
6-Acetyl-2,2-dimethyl-2H-1-benzopyran
 29 30  0  0  0  0  0  0  0  0999 V2000
    4.8560   -0.6873    0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8260   -0.2523   -0.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2173    0.0772   -1.7972 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335   -0.2172   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0724   -0.5898    1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7723   -0.5763    1.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2432   -0.1716    0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175    0.2000   -0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4429    0.1812   -1.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9164    0.6311   -1.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720    0.6463   -1.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5870    0.2570    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2743    1.4311    0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6636   -0.8089   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5567   -0.1444    0.9740 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4736   -1.6200    0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0198    0.0504    1.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8320   -0.8515   -0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8216   -0.9181    1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5048   -0.8692    2.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6651    0.4898   -2.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6644    0.9341   -2.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9272    0.9733   -1.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8374    0.9576    1.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4725    2.0314    1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9244    1.9956    0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576   -1.6727   -0.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5001   -0.3515   -0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0582   -1.1252    0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  9  4  1  0
 15  7  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  5 19  1  0
  6 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 13 24  1  0
 13 25  1  0
 13 26  1  0
 14 27  1  0
 14 28  1  0
 14 29  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   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.518   3.583   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.528   5.297   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   2.310   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      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   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       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   13                                                            
CONECT    3   13                                                            
CONECT    4    5   10                                                       
CONECT    5    4   12                                                       
CONECT    6    7   11                                                       
CONECT    7    6   13                                                       
CONECT    8   10   11                                                       
CONECT    9    1   10   14                                                  
CONECT   10    4    8    9                                                  
CONECT   11    6    8   12                                                  
CONECT   12    5   11   15                                                  
CONECT   13    2    3    7   15                                             
CONECT   14    9                                                            
CONECT   15   12   13                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0030816
HETATM    1  C1  UNL     1       4.856  -0.687   0.317  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.826  -0.252  -0.645  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.217   0.077  -1.797  1.00  0.00           O  
HETATM    4  C3  UNL     1       2.434  -0.217  -0.248  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.072  -0.590   1.029  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.772  -0.576   1.459  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.243  -0.172   0.582  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.117   0.200  -0.692  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.443   0.181  -1.114  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.916   0.631  -1.642  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.172   0.646  -1.234  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.587   0.257   0.114  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.274   1.431   0.832  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.664  -0.809  -0.010  1.00  0.00           C  
HETATM   15  O2  UNL     1      -1.557  -0.144   0.974  1.00  0.00           O  
HETATM   16  H1  UNL     1       4.474  -1.620   0.801  1.00  0.00           H  
HETATM   17  H2  UNL     1       5.020   0.050   1.134  1.00  0.00           H  
HETATM   18  H3  UNL     1       5.832  -0.852  -0.176  1.00  0.00           H  
HETATM   19  H4  UNL     1       2.822  -0.918   1.767  1.00  0.00           H  
HETATM   20  H5  UNL     1       0.505  -0.869   2.456  1.00  0.00           H  
HETATM   21  H6  UNL     1       1.665   0.490  -2.143  1.00  0.00           H  
HETATM   22  H7  UNL     1      -0.664   0.934  -2.665  1.00  0.00           H  
HETATM   23  H8  UNL     1      -2.927   0.973  -1.966  1.00  0.00           H  
HETATM   24  H9  UNL     1      -3.837   0.958   1.682  1.00  0.00           H  
HETATM   25  H10 UNL     1      -2.472   2.031   1.308  1.00  0.00           H  
HETATM   26  H11 UNL     1      -3.924   1.996   0.163  1.00  0.00           H  
HETATM   27  H12 UNL     1      -3.258  -1.673  -0.608  1.00  0.00           H  
HETATM   28  H13 UNL     1      -4.500  -0.352  -0.579  1.00  0.00           H  
HETATM   29  H14 UNL     1      -4.058  -1.125   0.965  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3    4
CONECT    4    5    5    9
CONECT    5    6   19
CONECT    6    7    7   20
CONECT    7    8   15
CONECT    8    9    9   10
CONECT    9   21
CONECT   10   11   11   22
CONECT   11   12   23
CONECT   12   13   14   15
CONECT   13   24   25   26
CONECT   14   27   28   29
END

HMDB0030816
     RDKit          3D
6-Acetyl-2,2-dimethyl-2H-1-benzopyran
 29 30  0  0  0  0  0  0  0  0999 V2000
    4.8560   -0.6873    0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8260   -0.2523   -0.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2173    0.0772   -1.7972 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335   -0.2172   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0724   -0.5898    1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7723   -0.5763    1.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2432   -0.1716    0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175    0.2000   -0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4429    0.1812   -1.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9164    0.6311   -1.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720    0.6463   -1.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5870    0.2570    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2743    1.4311    0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6636   -0.8089   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5567   -0.1444    0.9740 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4736   -1.6200    0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0198    0.0504    1.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8320   -0.8515   -0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8216   -0.9181    1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5048   -0.8692    2.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6651    0.4898   -2.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6644    0.9341   -2.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9272    0.9733   -1.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8374    0.9576    1.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4725    2.0314    1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9244    1.9956    0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576   -1.6727   -0.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5001   -0.3515   -0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0582   -1.1252    0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  9  4  1  0
 15  7  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  5 19  1  0
  6 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 13 24  1  0
 13 25  1  0
 13 26  1  0
 14 27  1  0
 14 28  1  0
 14 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(2,2-Dimethyl-2H-1-benzopyran-6-yl)ethanone, 9ci	HMDB
1-(2,2-Dimethyl-2H-chromen-6-yl)ethanone	HMDB
1-(2,2-Dimethylchromen-6-yl)ethan-1-one	HMDB
6-Acetyl-2,2-dimethyl-3-chromene	HMDB
Demethoxyencecalin	HMDB
Desmethoxyencecalin	HMDB

Chemical Formula

C₁₃H₁₄O₂

Average Molecular Weight

202.2491

Monoisotopic Molecular Weight

202.099379692

IUPAC Name

1-(2,2-dimethyl-2H-chromen-6-yl)ethan-1-one

Traditional Name

1-(2,2-dimethylchromen-6-yl)ethanone

CAS Registry Number

19013-07-1

SMILES

CC(=O)C1=CC2=C(OC(C)(C)C=C2)C=C1

InChI Identifier

InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3

InChI Key

ZAJTXVHECZCXLH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

2,2-dimethyl-1-benzopyrans

Alternative Parents

Substituents

2,2-dimethyl-1-benzopyran
Acetophenone
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
Benzenoid
Ketone
Oxacycle
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0030816)
Cell membrane (HMDB: HMDB0030816)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030816)

Source

Endogenous

Endogenous (HMDB: HMDB0030816)

Plant

Plant (HMDB: HMDB0030816)

Exogenous

Food

Food (HMDB: HMDB0030816)

Herb and spice

Oilseed crop

Sunflower (FooDB: FOOD00086)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Not Available

Role

Not Available

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	60.26 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.058 g/L	ALOGPS
logP	3.09	ALOGPS
logP	2.43	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	16.24	ChemAxon
pKa (Strongest Basic)	-4.9	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	1	ChemAxon
Refractivity	60.85 m³·mol⁻¹	ChemAxon
Polarizability	22.56 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]+	149.407	31661259
DarkChem	[M-H]-	145.66	31661259
DeepCCS	[M+H]+	149.829	30932474
DeepCCS	[M-H]-	147.433	30932474
DeepCCS	[M-2H]-	180.58	30932474
DeepCCS	[M+Na]+	155.78	30932474
AllCCS	[M+H]+	142.7	32859911
AllCCS	[M+H-H2O]+	138.4	32859911
AllCCS	[M+NH4]+	146.7	32859911
AllCCS	[M+Na]+	147.9	32859911
AllCCS	[M-H]-	149.0	32859911
AllCCS	[M+Na-2H]-	149.2	32859911
AllCCS	[M+HCOO]-	149.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Acetyl-2,2-dimethyl-2H-1-benzopyran	CC(=O)C1=CC2=C(OC(C)(C)C=C2)C=C1	2454.0	Standard polar	33892256
6-Acetyl-2,2-dimethyl-2H-1-benzopyran	CC(=O)C1=CC2=C(OC(C)(C)C=C2)C=C1	1622.7	Standard non polar	33892256
6-Acetyl-2,2-dimethyl-2H-1-benzopyran	CC(=O)C1=CC2=C(OC(C)(C)C=C2)C=C1	1626.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Acetyl-2,2-dimethyl-2H-1-benzopyran GC-MS (Non-derivatized) - 70eV, Positive	splash10-002r-2900000000-1c63e6170b5484813f03	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Acetyl-2,2-dimethyl-2H-1-benzopyran GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Acetyl-2,2-dimethyl-2H-1-benzopyran 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 - 6-Acetyl-2,2-dimethyl-2H-1-benzopyran 10V, Positive-QTOF	splash10-0udi-0290000000-d4d887ee9b33950fbbe2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Acetyl-2,2-dimethyl-2H-1-benzopyran 20V, Positive-QTOF	splash10-0udi-1890000000-d45ed7ccaab9ebb3aa5e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Acetyl-2,2-dimethyl-2H-1-benzopyran 40V, Positive-QTOF	splash10-00kb-2900000000-cdd526e8b49d07a28fb9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Acetyl-2,2-dimethyl-2H-1-benzopyran 10V, Negative-QTOF	splash10-0udi-0190000000-63f7164adf87c562fd9a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Acetyl-2,2-dimethyl-2H-1-benzopyran 20V, Negative-QTOF	splash10-0udi-0390000000-03e1cf797c6c2764246b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Acetyl-2,2-dimethyl-2H-1-benzopyran 40V, Negative-QTOF	splash10-053l-1900000000-530598b8b2c1e4dd888c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Acetyl-2,2-dimethyl-2H-1-benzopyran 10V, Positive-QTOF	splash10-0udi-0390000000-06aea26dec89daae685f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Acetyl-2,2-dimethyl-2H-1-benzopyran 20V, Positive-QTOF	splash10-0udr-0950000000-9bdc355f5da028d69107	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Acetyl-2,2-dimethyl-2H-1-benzopyran 40V, Positive-QTOF	splash10-000l-3900000000-1677691cfe10a06f8df4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Acetyl-2,2-dimethyl-2H-1-benzopyran 10V, Negative-QTOF	splash10-0udi-0090000000-843bba1c44190e4fb795	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Acetyl-2,2-dimethyl-2H-1-benzopyran 20V, Negative-QTOF	splash10-0udi-0390000000-41c4bd1573db2a2ea7dd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Acetyl-2,2-dimethyl-2H-1-benzopyran 40V, Negative-QTOF	splash10-1003-0930000000-377753df7a371a51b036	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

FDB002772

KNApSAcK ID

C00023229

Chemspider ID

154177

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

177040

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1823011

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 6-Acetyl-2,2-dimethyl-2H-1-benzopyran (HMDB0030816)

MOL for HMDB0030816 (6-Acetyl-2,2-dimethyl-2H-1-benzopyran)

3D MOL for HMDB0030816 (6-Acetyl-2,2-dimethyl-2H-1-benzopyran)

3D SDF for HMDB0030816 (6-Acetyl-2,2-dimethyl-2H-1-benzopyran)

3D-SDF for HMDB0030816 (6-Acetyl-2,2-dimethyl-2H-1-benzopyran)

PDB for HMDB0030816 (6-Acetyl-2,2-dimethyl-2H-1-benzopyran)

3D PDB for HMDB0030816 (6-Acetyl-2,2-dimethyl-2H-1-benzopyran)

SMILES for HMDB0030816 (6-Acetyl-2,2-dimethyl-2H-1-benzopyran)

INCHI for HMDB0030816 (6-Acetyl-2,2-dimethyl-2H-1-benzopyran)

Structure for HMDB0030816 (6-Acetyl-2,2-dimethyl-2H-1-benzopyran)

3D Structure for HMDB0030816 (6-Acetyl-2,2-dimethyl-2H-1-benzopyran)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra