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Showing metabocard for 1-Methyl-2-n-hexylbenzene (HMDB0061826)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-10-08 15:55:21 UTC
Update Date2022-03-07 03:17:47 UTC
HMDB IDHMDB0061826
Secondary Accession Numbers
  • HMDB61826
Metabolite Identification
Common Name1-Methyl-2-n-hexylbenzene
Description1-Methyl-2-n-hexylbenzene belongs to the class of organic compounds known as nitrotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group and at least 1 nitro group.
Structure
Data?1563866236
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061826 (1-Methyl-2-n-hexylbenzene)


  Mrv0541 10081412312D          

 13 13  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  2  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  1  0  0  0  0
 13 11  2  0  0  0  0
 13 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0061826 (1-Methyl-2-n-hexylbenzene)

HMDB0061826
     RDKit          3D
1-Methyl-2-n-hexylbenzene
 33 33  0  0  0  0  0  0  0  0999 V2000
    4.3965    0.9137    1.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2550    0.7798    0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9526   -0.6623    0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8281   -0.8278   -0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5218   -0.2202   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011   -0.4775   -1.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8385    0.0552   -0.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2777    1.2301   -1.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5212    1.7644   -1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3993    1.1572   -0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9795   -0.0006    0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7167   -0.5406   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168   -1.7977    0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2078    1.5102    1.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7774   -0.0941    1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0298    1.4293    2.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    1.3320   -0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3715    1.3165    1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8666   -1.0743   -0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8276   -1.2720    1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1643   -0.3093   -1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6857   -1.8867   -0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2808   -0.7092    0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7053    0.8788   -0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5152   -1.5479   -1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0669   -0.0111   -2.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747    1.6974   -2.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8525    2.6777   -1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3814    1.5672   -0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6524   -0.4910    0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7791   -2.4243   -0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2650   -2.3455    0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853   -1.6174    1.5443 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
M  END
Download

3D SDF for HMDB0061826 (1-Methyl-2-n-hexylbenzene)


  Mrv0541 10081412312D          

 13 13  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  2  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  1  0  0  0  0
 13 11  2  0  0  0  0
 13 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061826

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC1=CC=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C13H20/c1-3-4-5-6-10-13-11-8-7-9-12(13)2/h7-9,11H,3-6,10H2,1-2H3

> <INCHI_KEY>
BNXNQXKAEVKUJG-UHFFFAOYSA-N

> <FORMULA>
C13H20

> <MOLECULAR_WEIGHT>
176.2979

> <EXACT_MASS>
176.15650064

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
23.140947884831483

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-hexyl-2-methylbenzene

> <ALOGPS_LOGP>
5.77

> <JCHEM_LOGP>
5.222931919666667

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
59.14540000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.55e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hexyl-2-methylbenzene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0061826 (1-Methyl-2-n-hexylbenzene)

HMDB0061826
     RDKit          3D
1-Methyl-2-n-hexylbenzene
 33 33  0  0  0  0  0  0  0  0999 V2000
    4.3965    0.9137    1.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2550    0.7798    0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9526   -0.6623    0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8281   -0.8278   -0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5218   -0.2202   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011   -0.4775   -1.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8385    0.0552   -0.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2777    1.2301   -1.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5212    1.7644   -1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3993    1.1572   -0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9795   -0.0006    0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7167   -0.5406   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168   -1.7977    0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2078    1.5102    1.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7774   -0.0941    1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0298    1.4293    2.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    1.3320   -0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3715    1.3165    1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8666   -1.0743   -0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8276   -1.2720    1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1643   -0.3093   -1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6857   -1.8867   -0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2808   -0.7092    0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7053    0.8788   -0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5152   -1.5479   -1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0669   -0.0111   -2.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747    1.6974   -2.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8525    2.6777   -1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3814    1.5672   -0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6524   -0.4910    0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7791   -2.4243   -0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2650   -2.3455    0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853   -1.6174    1.5443 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
M  END
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PDB for HMDB0061826 (1-Methyl-2-n-hexylbenzene)

HEADER    PROTEIN                                 08-OCT-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-14         0                                  
HETATM    1  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.670   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
CONECT    1    3                                                            
CONECT    2   12                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5   10                                                       
CONECT    7    8    9                                                       
CONECT    8    7   11                                                       
CONECT    9    7   12                                                       
CONECT   10    6   13                                                       
CONECT   11    8   13                                                       
CONECT   12    2    9   13                                                  
CONECT   13   10   11   12                                                  
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0061826 (1-Methyl-2-n-hexylbenzene)

COMPND    HMDB0061826
HETATM    1  C1  UNL     1       4.396   0.914   1.612  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.255   0.780   0.622  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.953  -0.662   0.333  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.828  -0.828  -0.642  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.522  -0.220  -0.165  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.501  -0.477  -1.242  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.839   0.055  -0.946  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.278   1.230  -1.558  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.521   1.764  -1.303  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.399   1.157  -0.422  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.980  -0.001   0.188  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.717  -0.541  -0.073  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.317  -1.798   0.609  1.00  0.00           C  
HETATM   14  H1  UNL     1       5.208   1.510   1.191  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.777  -0.094   1.882  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.030   1.429   2.511  1.00  0.00           H  
HETATM   17  H4  UNL     1       3.553   1.332  -0.307  1.00  0.00           H  
HETATM   18  H5  UNL     1       2.371   1.317   1.005  1.00  0.00           H  
HETATM   19  H6  UNL     1       3.867  -1.074  -0.187  1.00  0.00           H  
HETATM   20  H7  UNL     1       2.828  -1.272   1.228  1.00  0.00           H  
HETATM   21  H8  UNL     1       2.164  -0.309  -1.588  1.00  0.00           H  
HETATM   22  H9  UNL     1       1.686  -1.887  -0.949  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.281  -0.709   0.799  1.00  0.00           H  
HETATM   24  H11 UNL     1       0.705   0.879  -0.041  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.515  -1.548  -1.440  1.00  0.00           H  
HETATM   26  H13 UNL     1      -0.067  -0.011  -2.176  1.00  0.00           H  
HETATM   27  H14 UNL     1      -1.575   1.697  -2.250  1.00  0.00           H  
HETATM   28  H15 UNL     1      -3.853   2.678  -1.784  1.00  0.00           H  
HETATM   29  H16 UNL     1      -5.381   1.567  -0.213  1.00  0.00           H  
HETATM   30  H17 UNL     1      -4.652  -0.491   0.881  1.00  0.00           H  
HETATM   31  H18 UNL     1      -1.779  -2.424  -0.134  1.00  0.00           H  
HETATM   32  H19 UNL     1      -3.265  -2.346   0.880  1.00  0.00           H  
HETATM   33  H20 UNL     1      -1.785  -1.617   1.544  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8    8   12
CONECT    8    9   27
CONECT    9   10   10   28
CONECT   10   11   29
CONECT   11   12   12   30
CONECT   12   13
CONECT   13   31   32   33
END
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SMILES for HMDB0061826 (1-Methyl-2-n-hexylbenzene)

CCCCCCC1=CC=CC=C1C
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INCHI for HMDB0061826 (1-Methyl-2-n-hexylbenzene)

InChI=1S/C13H20/c1-3-4-5-6-10-13-11-8-7-9-12(13)2/h7-9,11H,3-6,10H2,1-2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC13H20
Average Molecular Weight176.2979
Monoisotopic Molecular Weight176.15650064
IUPAC Name1-hexyl-2-methylbenzene
Traditional Name1-hexyl-2-methylbenzene
CAS Registry NumberNot Available
SMILES
CCCCCCC1=CC=CC=C1C
InChI Identifier
InChI=1S/C13H20/c1-3-4-5-6-10-13-11-8-7-9-12(13)2/h7-9,11H,3-6,10H2,1-2H3
InChI KeyBNXNQXKAEVKUJG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as toluenes. Toluenes are compounds containing a benzene ring which bears a methane group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassToluenes
Direct ParentToluenes
Alternative Parents
Substituents
  • Toluene
  • Aromatic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00046 g/LALOGPS
logP5.77ALOGPS
logP5.22ChemAxon
logS-5.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity59.15 m³·mol⁻¹ChemAxon
Polarizability23.14 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+142.28331661259
DarkChem[M-H]-140.03731661259
DeepCCS[M+H]+146.48530932474
DeepCCS[M-H]-142.71130932474
DeepCCS[M-2H]-180.5130932474
DeepCCS[M+Na]+156.05930932474
AllCCS[M+H]+142.332859911
AllCCS[M+H-H2O]+138.032859911
AllCCS[M+NH4]+146.232859911
AllCCS[M+Na]+147.432859911
AllCCS[M-H]-149.332859911
AllCCS[M+Na-2H]-150.532859911
AllCCS[M+HCOO]-151.832859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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, 2022.8.87 minutes32390414
Predicted by Siyang on May 30, 202221.8026 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.44 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2588.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid806.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid304.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid538.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid460.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid998.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid981.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)257.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1978.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid741.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1947.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid688.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid561.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate678.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA575.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water8.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Methyl-2-n-hexylbenzeneCCCCCCC1=CC=CC=C1C1585.6Standard polar33892256
1-Methyl-2-n-hexylbenzeneCCCCCCC1=CC=CC=C1C1337.2Standard non polar33892256
1-Methyl-2-n-hexylbenzeneCCCCCCC1=CC=CC=C1C1330.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methyl-2-n-hexylbenzene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6r-6900000000-135d649d3bc8ac7d313d2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methyl-2-n-hexylbenzene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methyl-2-n-hexylbenzene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-2-n-hexylbenzene 10V, Positive-QTOFsplash10-004i-0900000000-f03b51445887b66eaed72017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-2-n-hexylbenzene 20V, Positive-QTOFsplash10-004i-6900000000-70407ae59fa1fb1e2c462017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-2-n-hexylbenzene 40V, Positive-QTOFsplash10-052f-9200000000-4ec2e18dd54b30ce50d22017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-2-n-hexylbenzene 10V, Negative-QTOFsplash10-004i-0900000000-4c854822536dde1144cd2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-2-n-hexylbenzene 20V, Negative-QTOFsplash10-004i-0900000000-6155a9281da5229aea392017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-2-n-hexylbenzene 40V, Negative-QTOFsplash10-0a4j-3900000000-21278f11acfaed52c5942017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-2-n-hexylbenzene 10V, Positive-QTOFsplash10-0007-9400000000-7c7330b471fa2e697da12021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-2-n-hexylbenzene 20V, Positive-QTOFsplash10-052f-9300000000-44f6003ed93db575c27c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-2-n-hexylbenzene 40V, Positive-QTOFsplash10-05mo-9200000000-6b33230cfe07bd7b98432021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-2-n-hexylbenzene 10V, Negative-QTOFsplash10-004i-0900000000-ffd9ab13676ace2531262021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-2-n-hexylbenzene 20V, Negative-QTOFsplash10-004i-0900000000-0318e06b15672435d3122021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-2-n-hexylbenzene 40V, Negative-QTOFsplash10-0aou-3900000000-5e747a7a31419c2b25932021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound524663
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available