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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:09:07 UTC

Update Date

2021-09-26 22:53:13 UTC

HMDB ID

HMDB0245041

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Butanone peroxide

Description

Methyl ethyl ketone peroxide belongs to the class of organic compounds known as organic hydroperoxides. These are organic compounds comprising the hydroperoxide functional group, with the general formula [O-O]2-. Based on a literature review very few articles have been published on Methyl ethyl ketone peroxide . This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-butanone peroxide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Butanone peroxide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0245041
     RDKit          3D
2-Butanone peroxide
 32 31  0  0  0  0  0  0  0  0999 V2000
   -2.9840    1.3176    0.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2636    1.3485   -0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6540    0.0133   -0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262   -1.0223   -0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0021    0.1653   -2.0922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4602   -0.9792   -2.4488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6526   -0.3454    0.0629 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2413    0.5889    0.0242 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4910    0.2280    0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5663   -0.2551    1.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1341   -0.8112   -0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4977   -1.1685    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3071    1.3771    0.3573 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2771    1.7208   -0.9231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6460    2.1123    1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0575    1.5433    0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9481    0.3347    1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9103    1.6626   -1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4630    2.1276   -0.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7134   -0.4982   -1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8757   -1.6050   -0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168   -1.6887   -1.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5820   -1.6593   -1.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8361    0.2509    2.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4726   -1.3648    1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5849   -0.0184    2.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4492   -1.7039   -0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1649   -0.4589   -1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4826   -1.9993    0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0036   -0.3027    0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1260   -1.5447   -0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9213    2.6347   -1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  4 20  1  0
  4 21  1  0
  4 22  1  0
  6 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 12 31  1  0
 14 32  1  0
M  END

  Mrv0541 02241205142D          

 14 13  0  0  0  0            999 V2000
    0.1204   -1.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8783   -1.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0460   -2.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0330   -1.4014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8523   -1.4982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2006   -2.5560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9585   -2.2302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6197   -2.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1262   -3.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2808   -3.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0388   -2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1132   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9325   -2.1593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245041

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)(OO)OOC(C)(CC)OO

> <INCHI_IDENTIFIER>
InChI=1S/C8H18O6/c1-5-7(3,11-9)13-14-8(4,6-2)12-10/h9-10H,5-6H2,1-4H3

> <INCHI_KEY>
WFUGQJXVXHBTEM-UHFFFAOYSA-N

> <FORMULA>
C8H18O6

> <MOLECULAR_WEIGHT>
210.2249

> <EXACT_MASS>
210.110338308

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
20.69302927445482

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2-hydroperoxybutan-2-yl)peroxy]butane-2-peroxol

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
2.2763251213333326

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.876627753490773

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.274559267769853

> <JCHEM_PKA_STRONGEST_BASIC>
-4.296637256174058

> <JCHEM_POLAR_SURFACE_AREA>
77.38000000000001

> <JCHEM_REFRACTIVITY>
47.6636

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl ethyl ketone peroxide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245041
     RDKit          3D
2-Butanone peroxide
 32 31  0  0  0  0  0  0  0  0999 V2000
   -2.9840    1.3176    0.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2636    1.3485   -0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6540    0.0133   -0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262   -1.0223   -0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0021    0.1653   -2.0922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4602   -0.9792   -2.4488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6526   -0.3454    0.0629 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2413    0.5889    0.0242 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4910    0.2280    0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5663   -0.2551    1.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1341   -0.8112   -0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4977   -1.1685    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3071    1.3771    0.3573 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2771    1.7208   -0.9231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6460    2.1123    1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0575    1.5433    0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9481    0.3347    1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9103    1.6626   -1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4630    2.1276   -0.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7134   -0.4982   -1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8757   -1.6050   -0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168   -1.6887   -1.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5820   -1.6593   -1.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8361    0.2509    2.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4726   -1.3648    1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5849   -0.0184    2.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4492   -1.7039   -0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1649   -0.4589   -1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4826   -1.9993    0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0036   -0.3027    0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1260   -1.5447   -0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9213    2.6347   -1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  4 20  1  0
  4 21  1  0
  4 22  1  0
  6 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 12 31  1  0
 14 32  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.225  -3.537   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.639  -2.929   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.874  -3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.953  -5.084   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.795  -2.616   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       5.324  -2.797   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       4.108  -4.771   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       5.523  -4.163   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.757  -5.084   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.836  -6.318   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.991  -6.005   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.406  -5.397   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.678  -3.850   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       9.207  -4.031   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5    7                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5                                                            
CONECT    7    3    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   13                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11                                                            
CONECT   13    9   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0245041
HETATM    1  C1  UNL     1      -2.984   1.318   0.812  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.264   1.349  -0.492  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.654   0.013  -0.869  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.726  -1.022  -0.976  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.002   0.165  -2.092  1.00  0.00           O  
HETATM    6  O2  UNL     1      -0.460  -0.979  -2.449  1.00  0.00           O  
HETATM    7  O3  UNL     1      -0.653  -0.345   0.063  1.00  0.00           O  
HETATM    8  O4  UNL     1       0.241   0.589   0.024  1.00  0.00           O  
HETATM    9  C5  UNL     1       1.491   0.228   0.444  1.00  0.00           C  
HETATM   10  C6  UNL     1       1.566  -0.255   1.858  1.00  0.00           C  
HETATM   11  C7  UNL     1       2.134  -0.811  -0.463  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.498  -1.169   0.044  1.00  0.00           C  
HETATM   13  O5  UNL     1       2.307   1.377   0.357  1.00  0.00           O  
HETATM   14  O6  UNL     1       2.277   1.721  -0.923  1.00  0.00           O  
HETATM   15  H1  UNL     1      -2.646   2.112   1.526  1.00  0.00           H  
HETATM   16  H2  UNL     1      -4.057   1.543   0.614  1.00  0.00           H  
HETATM   17  H3  UNL     1      -2.948   0.335   1.330  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.910   1.663  -1.336  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.463   2.128  -0.415  1.00  0.00           H  
HETATM   20  H6  UNL     1      -3.713  -0.498  -1.140  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.876  -1.605  -0.034  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.617  -1.689  -1.865  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.582  -1.659  -1.725  1.00  0.00           H  
HETATM   24  H10 UNL     1       0.836   0.251   2.512  1.00  0.00           H  
HETATM   25  H11 UNL     1       1.473  -1.365   1.940  1.00  0.00           H  
HETATM   26  H12 UNL     1       2.585  -0.018   2.247  1.00  0.00           H  
HETATM   27  H13 UNL     1       1.449  -1.704  -0.447  1.00  0.00           H  
HETATM   28  H14 UNL     1       2.165  -0.459  -1.514  1.00  0.00           H  
HETATM   29  H15 UNL     1       3.483  -1.999   0.780  1.00  0.00           H  
HETATM   30  H16 UNL     1       4.004  -0.303   0.527  1.00  0.00           H  
HETATM   31  H17 UNL     1       4.126  -1.545  -0.815  1.00  0.00           H  
HETATM   32  H18 UNL     1       1.921   2.635  -1.055  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4    5    7
CONECT    4   20   21   22
CONECT    5    6
CONECT    6   23
CONECT    7    8
CONECT    8    9
CONECT    9   10   11   13
CONECT   10   24   25   26
CONECT   11   12   27   28
CONECT   12   29   30   31
CONECT   13   14
CONECT   14   32
END

HMDB0245041
     RDKit          3D
2-Butanone peroxide
 32 31  0  0  0  0  0  0  0  0999 V2000
   -2.9840    1.3176    0.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2636    1.3485   -0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6540    0.0133   -0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262   -1.0223   -0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0021    0.1653   -2.0922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4602   -0.9792   -2.4488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6526   -0.3454    0.0629 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2413    0.5889    0.0242 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4910    0.2280    0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5663   -0.2551    1.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1341   -0.8112   -0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4977   -1.1685    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3071    1.3771    0.3573 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2771    1.7208   -0.9231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6460    2.1123    1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0575    1.5433    0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9481    0.3347    1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9103    1.6626   -1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4630    2.1276   -0.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7134   -0.4982   -1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8757   -1.6050   -0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168   -1.6887   -1.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5820   -1.6593   -1.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8361    0.2509    2.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4726   -1.3648    1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5849   -0.0184    2.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4492   -1.7039   -0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1649   -0.4589   -1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4826   -1.9993    0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0036   -0.3027    0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1260   -1.5447   -0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9213    2.6347   -1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  4 20  1  0
  4 21  1  0
  4 22  1  0
  6 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 12 31  1  0
 14 32  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Methyl ethyl ketone peroxide	MeSH
Ketonox	MeSH

Chemical Formula

C₈H₁₈O₆

Average Molecular Weight

210.2249

Monoisotopic Molecular Weight

210.110338308

IUPAC Name

2-[(2-hydroperoxybutan-2-yl)peroxy]butane-2-peroxol

Traditional Name

methyl ethyl ketone peroxide

CAS Registry Number

Not Available

SMILES

CCC(C)(OO)OOC(C)(CC)OO

InChI Identifier

InChI=1S/C8H18O6/c1-5-7(3,11-9)13-14-8(4,6-2)12-10/h9-10H,5-6H2,1-4H3

InChI Key

WFUGQJXVXHBTEM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organic hydroperoxides. These are organic compounds comprising the hydroperoxide functional group, with the general formula [O-O]2-.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organic hydroperoxides

Sub Class

Not Available

Direct Parent

Organic hydroperoxides

Alternative Parents

Substituents

Dialkyl peroxide
Hydroperoxide
Alkyl hydroperoxide
Peroxol
Hydrocarbon derivative
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.45	ALOGPS
logP	2.28	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	11.27	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	77.38 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	47.66 m³·mol⁻¹	ChemAxon
Polarizability	20.69 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	143.797	30932474
DeepCCS	[M-H]-	141.232	30932474
DeepCCS	[M-2H]-	177.256	30932474
DeepCCS	[M+Na]+	152.637	30932474
AllCCS	[M+H]+	151.2	32859911
AllCCS	[M+H-H2O]+	147.7	32859911
AllCCS	[M+NH4]+	154.5	32859911
AllCCS	[M+Na]+	155.4	32859911
AllCCS	[M-H]-	146.9	32859911
AllCCS	[M+Na-2H]-	148.4	32859911
AllCCS	[M+HCOO]-	150.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Butanone peroxide	CCC(C)(OO)OOC(C)(CC)OO	2309.0	Standard polar	33892256
2-Butanone peroxide	CCC(C)(OO)OOC(C)(CC)OO	1396.6	Standard non polar	33892256
2-Butanone peroxide	CCC(C)(OO)OOC(C)(CC)OO	1308.5	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 - 2-Butanone peroxide GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-9500000000-de6f5b13da7ca43b16bc	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Butanone peroxide 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 - 2-Butanone peroxide 10V, Positive-QTOF	splash10-004r-8910000000-7f6861858aedd790f3f4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butanone peroxide 20V, Positive-QTOF	splash10-052r-9200000000-04147036a8bcb00d5769	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butanone peroxide 40V, Positive-QTOF	splash10-0a70-9100000000-9f931cca86833bd07940	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butanone peroxide 10V, Negative-QTOF	splash10-0a4i-5690000000-5486055835347600b63e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butanone peroxide 20V, Negative-QTOF	splash10-0kg9-9710000000-9806ded99c9b6ca61485	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butanone peroxide 40V, Negative-QTOF	splash10-00di-9400000000-b41c155f6435f9ea8426	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butanone peroxide 10V, Positive-QTOF	splash10-0a4l-9010000000-d8dbadac1ef368b3071e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butanone peroxide 20V, Positive-QTOF	splash10-0a4i-9000000000-eaf111dd55d88fc7a711	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butanone peroxide 40V, Positive-QTOF	splash10-0a4i-9000000000-3f057785e536903a657c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butanone peroxide 10V, Negative-QTOF	splash10-0a4r-9430000000-5fb30eccdaa47253817d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butanone peroxide 20V, Negative-QTOF	splash10-05g0-9210000000-48110e6f35bf809e5c49	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Butanone peroxide 40V, Negative-QTOF	splash10-00dr-9000000000-5f030ec36d90cdd6120e	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2905622

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Methyl ethyl ketone peroxide

METLIN ID

Not Available

PubChem Compound

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 2-Butanone peroxide (HMDB0245041)

MOL for HMDB0245041 (2-Butanone peroxide)

3D MOL for HMDB0245041 (2-Butanone peroxide)

3D SDF for HMDB0245041 (2-Butanone peroxide)

3D-SDF for HMDB0245041 (2-Butanone peroxide)

PDB for HMDB0245041 (2-Butanone peroxide)

3D PDB for HMDB0245041 (2-Butanone peroxide)

SMILES for HMDB0245041 (2-Butanone peroxide)

INCHI for HMDB0245041 (2-Butanone peroxide)

Structure for HMDB0245041 (2-Butanone peroxide)

3D Structure for HMDB0245041 (2-Butanone peroxide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra