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Showing metabocard for 2-(1-Methylpropyl)cyclohexanone (HMDB0040448)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:59:23 UTC
Update Date2022-03-07 02:56:35 UTC
HMDB IDHMDB0040448
Secondary Accession Numbers
  • HMDB40448
Metabolite Identification
Common Name2-(1-Methylpropyl)cyclohexanone
Description2-(1-Methylpropyl)cyclohexanone belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. 2-(1-Methylpropyl)cyclohexanone is a camphor, fresh, and minty tasting compound. Based on a literature review very few articles have been published on 2-(1-Methylpropyl)cyclohexanone.
Structure
Data?1563863551
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040448 (2-(1-Methylpropyl)cyclohexanone)


  Mrv0541 05061311512D          

 11 11  0  0  0  0            999 V2000
   -1.4289    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
   -0.7145    2.0625    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0000    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
M  END
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3D MOL for HMDB0040448 (2-(1-Methylpropyl)cyclohexanone)

HMDB0040448
     RDKit          3D
2-(1-Methylpropyl)cyclohexanone
 29 29  0  0  0  0  0  0  0  0999 V2000
    2.5958    0.2489   -1.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775   -0.5643   -0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411   -0.1530    0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217   -1.1113    1.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1186   -0.2207    0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4024    0.5934   -1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8085    1.2272   -1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7886    0.1636   -0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5794    0.0044    0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1080    0.0383    1.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7723    0.2837    2.3302 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6300    0.0555   -1.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6230    1.3417   -1.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123   -0.0487   -2.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3136   -0.4232    0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834   -1.6662   -0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    0.8540    1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3323   -0.5778    2.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3222   -1.7282    1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0783   -1.8284    1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121   -1.2984   -0.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4562   -0.0305   -2.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2568    1.4300   -1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7983    2.0259   -0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1085    1.5778   -2.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8004    0.5376   -0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6086   -0.7904   -1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9878    0.9469    1.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0661   -0.8879    1.3331 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
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10  5  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
  4 18  1  0
  4 19  1  0
  4 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
  9 29  1  0
M  END
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3D SDF for HMDB0040448 (2-(1-Methylpropyl)cyclohexanone)


  Mrv0541 05061311512D          

 11 11  0  0  0  0            999 V2000
   -1.4289    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
   -0.7145    2.0625    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0000    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040448

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C1CCCCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-3-8(2)9-6-4-5-7-10(9)11/h8-9H,3-7H2,1-2H3

> <INCHI_KEY>
RQXTZKGDMNIWJF-UHFFFAOYSA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.2493

> <EXACT_MASS>
154.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.81507162629892

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(butan-2-yl)cyclohexan-1-one

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
3.207336969333333

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.416041683344288

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
46.572500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(sec-butyl)cyclohexan-1-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040448 (2-(1-Methylpropyl)cyclohexanone)

HMDB0040448
     RDKit          3D
2-(1-Methylpropyl)cyclohexanone
 29 29  0  0  0  0  0  0  0  0999 V2000
    2.5958    0.2489   -1.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775   -0.5643   -0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411   -0.1530    0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217   -1.1113    1.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1186   -0.2207    0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4024    0.5934   -1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8085    1.2272   -1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7886    0.1636   -0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5794    0.0044    0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1080    0.0383    1.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7723    0.2837    2.3302 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6300    0.0555   -1.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6230    1.3417   -1.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123   -0.0487   -2.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3136   -0.4232    0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834   -1.6662   -0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    0.8540    1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3323   -0.5778    2.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3222   -1.7282    1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0783   -1.8284    1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121   -1.2984   -0.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4562   -0.0305   -2.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2568    1.4300   -1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7983    2.0259   -0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1085    1.5778   -2.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8004    0.5376   -0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6086   -0.7904   -1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9878    0.9469    1.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0661   -0.8879    1.3331 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
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10  5  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
  4 18  1  0
  4 19  1  0
  4 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
  9 29  1  0
M  END
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PDB for HMDB0040448 (2-(1-Methylpropyl)cyclohexanone)

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      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   1.540   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  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   2.310   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  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    8                                                            
CONECT    3    1    8                                                       
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    9                                                       
CONECT    7    5   10                                                       
CONECT    8    2    3    9                                                  
CONECT    9    6    8   10                                                  
CONECT   10    7    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 HMDB0040448 (2-(1-Methylpropyl)cyclohexanone)

COMPND    HMDB0040448
HETATM    1  C1  UNL     1       2.596   0.249  -1.435  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.377  -0.564  -0.191  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.241  -0.153   0.665  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.222  -1.111   1.874  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.119  -0.221   0.083  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.402   0.593  -1.122  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.809   1.227  -1.043  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.789   0.164  -0.573  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.579   0.004   0.919  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.108   0.038   1.187  1.00  0.00           C  
HETATM   11  O1  UNL     1      -0.772   0.284   2.330  1.00  0.00           O  
HETATM   12  H1  UNL     1       3.630   0.056  -1.864  1.00  0.00           H  
HETATM   13  H2  UNL     1       2.623   1.342  -1.220  1.00  0.00           H  
HETATM   14  H3  UNL     1       1.912  -0.049  -2.227  1.00  0.00           H  
HETATM   15  H4  UNL     1       3.314  -0.423   0.428  1.00  0.00           H  
HETATM   16  H5  UNL     1       2.383  -1.666  -0.408  1.00  0.00           H  
HETATM   17  H6  UNL     1       1.428   0.854   1.085  1.00  0.00           H  
HETATM   18  H7  UNL     1       1.332  -0.578   2.822  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.322  -1.728   1.909  1.00  0.00           H  
HETATM   20  H9  UNL     1       2.078  -1.828   1.817  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.312  -1.298  -0.202  1.00  0.00           H  
HETATM   22  H11 UNL     1      -0.456  -0.031  -2.063  1.00  0.00           H  
HETATM   23  H12 UNL     1       0.257   1.430  -1.334  1.00  0.00           H  
HETATM   24  H13 UNL     1      -1.798   2.026  -0.286  1.00  0.00           H  
HETATM   25  H14 UNL     1      -2.108   1.578  -2.029  1.00  0.00           H  
HETATM   26  H15 UNL     1      -3.800   0.538  -0.731  1.00  0.00           H  
HETATM   27  H16 UNL     1      -2.609  -0.790  -1.109  1.00  0.00           H  
HETATM   28  H17 UNL     1      -2.988   0.947   1.387  1.00  0.00           H  
HETATM   29  H18 UNL     1      -3.066  -0.888   1.333  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4    5   17
CONECT    4   18   19   20
CONECT    5    6   10   21
CONECT    6    7   22   23
CONECT    7    8   24   25
CONECT    8    9   26   27
CONECT    9   10   28   29
CONECT   10   11   11
END
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SMILES for HMDB0040448 (2-(1-Methylpropyl)cyclohexanone)

CCC(C)C1CCCCC1=O
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INCHI for HMDB0040448 (2-(1-Methylpropyl)cyclohexanone)

InChI=1S/C10H18O/c1-3-8(2)9-6-4-5-7-10(9)11/h8-9H,3-7H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-(1-Methylpropyl)-cyclohexanoneHMDB
2-Sec-butyl-cyclohexanoneHMDB
2-Sec-butylcyclohexan-1-oneHMDB
2-Sec-butylcyclohexanoneHMDB
Cyclohexanone, 2-sec-butyl- (7ci,8ci)HMDB
Cyclohexanone, sec-butyl, # 1HMDB
Cyclohexanone, sec-butyl, # 2HMDB
Cyclohexanone, sec.-butyl, # 2HMDB
FEMA 3261HMDB
FreskomentheHMDB
O-Sec-butylcyclohexanoneHMDB
Chemical FormulaC10H18O
Average Molecular Weight154.2493
Monoisotopic Molecular Weight154.135765198
IUPAC Name2-(butan-2-yl)cyclohexan-1-one
Traditional Name2-(sec-butyl)cyclohexan-1-one
CAS Registry Number14765-30-1
SMILES
CCC(C)C1CCCCC1=O
InChI Identifier
InChI=1S/C10H18O/c1-3-8(2)9-6-4-5-7-10(9)11/h8-9H,3-7H2,1-2H3
InChI KeyRQXTZKGDMNIWJF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentCyclic ketones
Alternative Parents
Substituents
  • Cyclic ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point76.00 to 78.00 °C. @ 8.00 mm HgThe Good Scents Company Information System
Water Solubility566 mg/L @ 20 °C (exp)The Good Scents Company Information System
LogP2.729 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.48 g/LALOGPS
logP2.91ALOGPS
logP3.21ChemAxon
logS-2.5ALOGPS
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity46.57 m³·mol⁻¹ChemAxon
Polarizability18.82 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]+134.8331661259
DarkChem[M-H]-131.78331661259
DeepCCS[M+H]+138.88530932474
DeepCCS[M-H]-135.37330932474
DeepCCS[M-2H]-172.47730932474
DeepCCS[M+Na]+147.73730932474
AllCCS[M+H]+135.032859911
AllCCS[M+H-H2O]+130.632859911
AllCCS[M+NH4]+139.132859911
AllCCS[M+Na]+140.232859911
AllCCS[M-H]-140.132859911
AllCCS[M+Na-2H]-141.732859911
AllCCS[M+HCOO]-143.532859911

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, 2022.5.78 minutes32390414
Predicted by Siyang on May 30, 202216.6664 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.5 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid25.4 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2179.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid573.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid208.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid349.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid364.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid693.3 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 Acid694.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)102.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1402.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid452.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1422.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid394.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid426.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate414.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA496.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water19.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-(1-Methylpropyl)cyclohexanoneCCC(C)C1CCCCC1=O1588.5Standard polar33892256
2-(1-Methylpropyl)cyclohexanoneCCC(C)C1CCCCC1=O1194.8Standard non polar33892256
2-(1-Methylpropyl)cyclohexanoneCCC(C)C1CCCCC1=O1217.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-(1-Methylpropyl)cyclohexanone,1TMS,isomer #1CCC(C)C1=C(O[Si](C)(C)C)CCCC11342.9Semi standard non polar33892256
2-(1-Methylpropyl)cyclohexanone,1TMS,isomer #1CCC(C)C1=C(O[Si](C)(C)C)CCCC11383.0Standard non polar33892256
2-(1-Methylpropyl)cyclohexanone,1TMS,isomer #2CCC(C)C1CCCC=C1O[Si](C)(C)C1337.7Semi standard non polar33892256
2-(1-Methylpropyl)cyclohexanone,1TMS,isomer #2CCC(C)C1CCCC=C1O[Si](C)(C)C1352.0Standard non polar33892256
2-(1-Methylpropyl)cyclohexanone,1TBDMS,isomer #1CCC(C)C1=C(O[Si](C)(C)C(C)(C)C)CCCC11583.6Semi standard non polar33892256
2-(1-Methylpropyl)cyclohexanone,1TBDMS,isomer #1CCC(C)C1=C(O[Si](C)(C)C(C)(C)C)CCCC11556.0Standard non polar33892256
2-(1-Methylpropyl)cyclohexanone,1TBDMS,isomer #2CCC(C)C1CCCC=C1O[Si](C)(C)C(C)(C)C1555.4Semi standard non polar33892256
2-(1-Methylpropyl)cyclohexanone,1TBDMS,isomer #2CCC(C)C1CCCC=C1O[Si](C)(C)C(C)(C)C1498.6Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-(1-Methylpropyl)cyclohexanone EI-B (Non-derivatized)splash10-0002-9000000000-8b1cb6eba8248c0a59932017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-(1-Methylpropyl)cyclohexanone EI-B (Non-derivatized)splash10-0002-9000000000-8b1cb6eba8248c0a59932018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(1-Methylpropyl)cyclohexanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6r-9400000000-fef6f1f9d9a556926fe72017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(1-Methylpropyl)cyclohexanone 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 - 2-(1-Methylpropyl)cyclohexanone 10V, Positive-QTOFsplash10-0a4i-1900000000-7bc98a7b04444804de142016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Methylpropyl)cyclohexanone 20V, Positive-QTOFsplash10-0a4i-9400000000-328cf666add7406b17dd2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Methylpropyl)cyclohexanone 40V, Positive-QTOFsplash10-0lk9-9000000000-c3e824a3ca7b8345868e2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Methylpropyl)cyclohexanone 10V, Negative-QTOFsplash10-0udi-0900000000-1201ac895e9cf150754b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Methylpropyl)cyclohexanone 20V, Negative-QTOFsplash10-0udi-2900000000-671df6673d976d2909bd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Methylpropyl)cyclohexanone 40V, Negative-QTOFsplash10-0005-9200000000-889602a46e19979a34cd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Methylpropyl)cyclohexanone 10V, Negative-QTOFsplash10-0udi-0900000000-d2363ae8d4dbdcccda802021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Methylpropyl)cyclohexanone 20V, Negative-QTOFsplash10-0udi-0900000000-d22d659d8f33183b96542021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Methylpropyl)cyclohexanone 40V, Negative-QTOFsplash10-0a4j-9400000000-b5e55525f06f10f50fd02021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Methylpropyl)cyclohexanone 10V, Positive-QTOFsplash10-0a5j-9700000000-696b4cc2967b3646e8392021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Methylpropyl)cyclohexanone 20V, Positive-QTOFsplash10-0540-9500000000-4a3684d6a88c0a71b4fd2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1-Methylpropyl)cyclohexanone 40V, Positive-QTOFsplash10-003r-9000000000-fecf27ee4a7b1eadada72021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB020201
KNApSAcK IDNot Available
Chemspider ID55659
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61771
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1001541
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .