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Showing metabocard for 1-ethyl-2-propylcyclohexane (HMDB0062670)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-23 05:26:44 UTC
Update Date2022-03-07 03:17:58 UTC
HMDB IDHMDB0062670
Secondary Accession Numbers
  • HMDB62670
Metabolite Identification
Common Name1-ethyl-2-propylcyclohexane
Description1-ethyl-2-propylcyclohexane belongs to the class of organic compounds known as cycloalkanes. These are saturated monocyclic hydrocarbons (with or without side chains). 1-ethyl-2-propylcyclohexane is possibly neutral.
Structure
Data?1563866345
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062670 (1-ethyl-2-propylcyclohexane)


  Mrv1652303231706262D          

 11 11  0  0  0  0            999 V2000
    0.0000    3.3000    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    2.0625    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
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
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3D MOL for HMDB0062670 (1-ethyl-2-propylcyclohexane)

HMDB0062670
     RDKit          3D
1-ethyl-2-propylcyclohexane
 33 33  0  0  0  0  0  0  0  0999 V2000
    3.6881    0.3771    0.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3067    0.7126    0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5593   -0.5284   -0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -0.2285   -0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4462   -1.5473   -1.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9335   -2.3150    0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0621   -1.6033    0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0957   -0.1736    0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7058    0.4416    0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8765    1.9191    0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4619    2.2283   -1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0375    1.1133    1.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6793   -0.6144    1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4254    0.3093    0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    1.4428   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7391    1.1089    1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569   -1.2640    0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1865   -1.0169   -0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2358    0.3806   -1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143   -2.2142   -1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2643   -1.4343   -1.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3141   -3.2907   -0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1086   -2.5620    0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9552   -1.5968    1.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0255   -2.0854    0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7516    0.3865    1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4943   -0.1870   -0.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2958    0.2901    1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0565    2.4960    0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5762    2.3135    0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7035    3.3300   -1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7788    2.0781   -2.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4552    1.7340   -1.3637 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  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9  4  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 11 33  1  0
M  END
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3D SDF for HMDB0062670 (1-ethyl-2-propylcyclohexane)


  Mrv1652303231706262D          

 11 11  0  0  0  0            999 V2000
    0.0000    3.3000    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    2.0625    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
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062670

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC1CCCCC1CC

> <INCHI_IDENTIFIER>
InChI=1S/C11H22/c1-3-7-11-9-6-5-8-10(11)4-2/h10-11H,3-9H2,1-2H3

> <INCHI_KEY>
NNNKGLVDUYFBHS-UHFFFAOYSA-N

> <FORMULA>
C11H22

> <MOLECULAR_WEIGHT>
154.297

> <EXACT_MASS>
154.172150708

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
20.98772143562941

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-ethyl-2-propylcyclohexane

> <ALOGPS_LOGP>
5.74

> <JCHEM_LOGP>
4.575156177666666

> <ALOGPS_LOGS>
-5.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
50.5062

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.36e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-ethyl-2-propylcyclohexane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0062670 (1-ethyl-2-propylcyclohexane)

HMDB0062670
     RDKit          3D
1-ethyl-2-propylcyclohexane
 33 33  0  0  0  0  0  0  0  0999 V2000
    3.6881    0.3771    0.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3067    0.7126    0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5593   -0.5284   -0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -0.2285   -0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4462   -1.5473   -1.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9335   -2.3150    0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0621   -1.6033    0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0957   -0.1736    0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7058    0.4416    0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8765    1.9191    0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4619    2.2283   -1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0375    1.1133    1.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6793   -0.6144    1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4254    0.3093    0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    1.4428   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7391    1.1089    1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569   -1.2640    0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1865   -1.0169   -0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2358    0.3806   -1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143   -2.2142   -1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2643   -1.4343   -1.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3141   -3.2907   -0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1086   -2.5620    0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9552   -1.5968    1.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0255   -2.0854    0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7516    0.3865    1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4943   -0.1870   -0.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2958    0.2901    1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0565    2.4960    0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5762    2.3135    0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7035    3.3300   -1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7788    2.0781   -2.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4552    1.7340   -1.3637 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  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9  4  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 11 33  1  0
M  END
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PDB for HMDB0062670 (1-ethyl-2-propylcyclohexane)

HEADER    PROTEIN                                 23-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAR-17         0                                  
HETATM    1  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0062670 (1-ethyl-2-propylcyclohexane)

COMPND    HMDB0062670
HETATM    1  C1  UNL     1       3.688   0.377   0.873  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.307   0.713   0.352  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.559  -0.528  -0.085  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.191  -0.229  -0.605  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.446  -1.547  -1.006  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.933  -2.315   0.195  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.062  -1.603   0.868  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.096  -0.174   0.342  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.706   0.442   0.379  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.877   1.919   0.137  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.462   2.228  -1.206  1.00  0.00           C  
HETATM   12  H1  UNL     1       4.038   1.113   1.635  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.679  -0.614   1.356  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.425   0.309   0.020  1.00  0.00           H  
HETATM   15  H4  UNL     1       2.428   1.443  -0.444  1.00  0.00           H  
HETATM   16  H5  UNL     1       1.739   1.109   1.241  1.00  0.00           H  
HETATM   17  H6  UNL     1       1.457  -1.264   0.737  1.00  0.00           H  
HETATM   18  H7  UNL     1       2.187  -1.017  -0.859  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.236   0.381  -1.549  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.314  -2.214  -1.508  1.00  0.00           H  
HETATM   21  H10 UNL     1      -1.264  -1.434  -1.722  1.00  0.00           H  
HETATM   22  H11 UNL     1      -1.314  -3.291  -0.179  1.00  0.00           H  
HETATM   23  H12 UNL     1      -0.109  -2.562   0.896  1.00  0.00           H  
HETATM   24  H13 UNL     1      -1.955  -1.597   1.982  1.00  0.00           H  
HETATM   25  H14 UNL     1      -3.025  -2.085   0.658  1.00  0.00           H  
HETATM   26  H15 UNL     1      -2.752   0.386   1.051  1.00  0.00           H  
HETATM   27  H16 UNL     1      -2.494  -0.187  -0.679  1.00  0.00           H  
HETATM   28  H17 UNL     1      -0.296   0.290   1.394  1.00  0.00           H  
HETATM   29  H18 UNL     1       0.056   2.496   0.240  1.00  0.00           H  
HETATM   30  H19 UNL     1      -1.576   2.314   0.903  1.00  0.00           H  
HETATM   31  H20 UNL     1      -1.703   3.330  -1.202  1.00  0.00           H  
HETATM   32  H21 UNL     1      -0.779   2.078  -2.049  1.00  0.00           H  
HETATM   33  H22 UNL     1      -2.455   1.734  -1.364  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5    9   19
CONECT    5    6   20   21
CONECT    6    7   22   23
CONECT    7    8   24   25
CONECT    8    9   26   27
CONECT    9   10   28
CONECT   10   11   29   30
CONECT   11   31   32   33
END
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SMILES for HMDB0062670 (1-ethyl-2-propylcyclohexane)

CCCC1CCCCC1CC
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INCHI for HMDB0062670 (1-ethyl-2-propylcyclohexane)

InChI=1S/C11H22/c1-3-7-11-9-6-5-8-10(11)4-2/h10-11H,3-9H2,1-2H3
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SynonymsNot Available
Chemical FormulaC11H22
Average Molecular Weight154.297
Monoisotopic Molecular Weight154.172150708
IUPAC Name1-ethyl-2-propylcyclohexane
Traditional Name1-ethyl-2-propylcyclohexane
CAS Registry NumberNot Available
SMILES
CCCC1CCCCC1CC
InChI Identifier
InChI=1S/C11H22/c1-3-7-11-9-6-5-8-10(11)4-2/h10-11H,3-9H2,1-2H3
InChI KeyNNNKGLVDUYFBHS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cycloalkanes. These are saturated monocyclic hydrocarbons (with or without side chains).
KingdomOrganic compounds
Super ClassHydrocarbons
ClassSaturated hydrocarbons
Sub ClassCycloalkanes
Direct ParentCycloalkanes
Alternative ParentsNot Available
Substituents
  • Cycloalkane
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.00044 g/lALOGPS
LogP5.74ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP5.74ALOGPS
logP4.58ChemAxon
logS-5.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity50.51 m³·mol⁻¹ChemAxon
Polarizability20.99 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+135.10631661259
DarkChem[M-H]-132.16131661259
DeepCCS[M+H]+143.38930932474
DeepCCS[M-H]-140.81530932474
DeepCCS[M-2H]-177.36530932474
DeepCCS[M+Na]+152.59230932474
AllCCS[M+H]+137.332859911
AllCCS[M+H-H2O]+133.032859911
AllCCS[M+NH4]+141.332859911
AllCCS[M+Na]+142.532859911
AllCCS[M-H]-143.332859911
AllCCS[M+Na-2H]-145.032859911
AllCCS[M+HCOO]-147.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-ethyl-2-propylcyclohexaneCCCC1CCCCC1CC1183.2Standard polar33892256
1-ethyl-2-propylcyclohexaneCCCC1CCCCC1CC1104.0Standard non polar33892256
1-ethyl-2-propylcyclohexaneCCCC1CCCCC1CC1099.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-ethyl-2-propylcyclohexane GC-MS (Non-derivatized) - 70eV, Positivesplash10-01t9-5900000000-08f22736adeb9b22acad2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-ethyl-2-propylcyclohexane 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-ethyl-2-propylcyclohexane 10V, Positive-QTOFsplash10-0a4i-0900000000-7f6b3dc0ae8618abcaa42017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-ethyl-2-propylcyclohexane 20V, Positive-QTOFsplash10-0bt9-2900000000-943a0433272ceaf826322017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-ethyl-2-propylcyclohexane 40V, Positive-QTOFsplash10-052f-9200000000-01f96e318a11e1f7a4e42017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-ethyl-2-propylcyclohexane 10V, Negative-QTOFsplash10-0udi-0900000000-93809e63b4aeeb8bf2f92017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-ethyl-2-propylcyclohexane 20V, Negative-QTOFsplash10-0udi-0900000000-9f9550d8cdc20f2a29a42017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-ethyl-2-propylcyclohexane 40V, Negative-QTOFsplash10-0f9i-0900000000-284a6466cd779fd4c6a22017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-ethyl-2-propylcyclohexane 10V, Positive-QTOFsplash10-03e9-5900000000-03da8e8f4b1d01915c8c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-ethyl-2-propylcyclohexane 20V, Positive-QTOFsplash10-06uu-9500000000-940de431d85a4ddae07b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-ethyl-2-propylcyclohexane 40V, Positive-QTOFsplash10-052f-9100000000-66adea38ff54a6de051f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-ethyl-2-propylcyclohexane 10V, Negative-QTOFsplash10-0udi-0900000000-5766424e71cc1e7e2a0a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-ethyl-2-propylcyclohexane 20V, Negative-QTOFsplash10-0udi-0900000000-53d35e01d1048e41ad8b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-ethyl-2-propylcyclohexane 40V, Negative-QTOFsplash10-0udi-0900000000-fb8bdcf078cc994f770b2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
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 Compound549960
PDB IDNot Available
ChEBI ID84221
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