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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-03-07 21:34:04 UTC

Update Date

2023-02-21 17:29:32 UTC

HMDB ID

HMDB0059869

Secondary Accession Numbers

HMDB59869

Metabolite Identification

Common Name

p-tert-Butylcyclohexanone

Description

p-tert-Butylcyclohexanone 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. p-tert-Butylcyclohexanone is an extremely weak basic (essentially neutral) compound (based on its pKa). These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be H).

Structure

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

7392
  Mrv0541 12191221232D          

 29 29  0  0  0  0            999 V2000
    2.4751   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180    0.6683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856    0.4807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2568   -0.0889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933   -0.0889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645    0.4807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2568   -0.7362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856   -1.3057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645   -1.3057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933   -0.7362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9866    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    2.5741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.7260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8116    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    1.7490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.7490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
M  END

HMDB0059869
     RDKit          3D
p-tert-Butylcyclohexanone
 29 29  0  0  0  0  0  0  0  0999 V2000
   -1.6610    1.2521   -1.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3423    0.0836   -0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7234   -1.1768   -0.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1481    0.2965    1.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1112    0.1605    0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5592   -0.9540    1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9603   -0.6264    1.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8342   -0.0989    0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0256   -0.3982    0.4926 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3345    0.7985   -0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0219    0.1642   -1.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495    2.1764   -0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664    1.3960   -1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3681    1.0898   -2.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5390   -0.9672   -1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8911   -1.6617   -1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1972   -1.8561   -0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1606   -0.5714    1.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7671    1.2285    1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1992    0.5074    0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2706    1.1156    0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5968   -1.9096    0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0693   -1.0335    1.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239    0.0991    2.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3585   -1.5850    1.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0481    0.9118   -1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0330    1.7881   -0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2896   -0.9011   -1.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6149    0.6718   -1.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 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
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
M  END

7392
  Mrv0541 12191221232D          

 29 29  0  0  0  0            999 V2000
    2.4751   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180    0.6683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856    0.4807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2568   -0.0889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933   -0.0889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645    0.4807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2568   -0.7362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856   -1.3057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645   -1.3057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933   -0.7362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9866    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    2.5741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.7260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8116    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    1.7490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.7490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059869

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])C([H])([H])C([H])([H])C(=O)C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-10(2,3)8-4-6-9(11)7-5-8/h8H,4-7H2,1-3H3

> <INCHI_KEY>
YKFKEYKJGVSEIX-UHFFFAOYSA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.2493

> <EXACT_MASS>
154.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.700165352825927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-tert-butylcyclohexan-1-one

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
2.806848242333333

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.347358669408928

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
46.4207

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-tert-butylcyclohexan-1-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0059869
     RDKit          3D
p-tert-Butylcyclohexanone
 29 29  0  0  0  0  0  0  0  0999 V2000
   -1.6610    1.2521   -1.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3423    0.0836   -0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7234   -1.1768   -0.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1481    0.2965    1.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1112    0.1605    0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5592   -0.9540    1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9603   -0.6264    1.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8342   -0.0989    0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0256   -0.3982    0.4926 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3345    0.7985   -0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0219    0.1642   -1.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495    2.1764   -0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664    1.3960   -1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3681    1.0898   -2.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5390   -0.9672   -1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8911   -1.6617   -1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1972   -1.8561   -0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1606   -0.5714    1.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7671    1.2285    1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1992    0.5074    0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2706    1.1156    0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5968   -1.9096    0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0693   -1.0335    1.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239    0.0991    2.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3585   -1.5850    1.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0481    0.9118   -1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0330    1.7881   -0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2896   -0.9011   -1.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6149    0.6718   -1.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 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
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
M  END

HEADER    PROTEIN                                 19-DEC-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 7392                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-DEC-12         0                                  
HETATM    1  O   UNK     0       4.620  -3.850   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.620   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.286   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.954   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.954  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.286  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.620   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.160   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.080   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.620  -2.310   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0       5.447   1.247   0.000  0.00  0.00           H+0
HETATM   13  H   UNK     0       2.960   0.897   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0       2.346  -0.166   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0       6.894  -0.166   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       6.280   0.897   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0       2.346  -1.374   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       2.960  -2.437   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0       6.280  -2.437   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0       6.894  -1.374   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0       5.575   3.850   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0       4.620   4.805   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0       3.665   3.850   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0       6.160   1.355   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0       7.115   2.310   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       6.160   3.265   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       3.080   3.265   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       2.125   2.310   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.080   1.355   0.000  0.00  0.00           H+0
CONECT    1   11                                                            
CONECT    2    3    4    5   12                                             
CONECT    3    2    8    9   10                                             
CONECT    4    2    7   13   14                                             
CONECT    5    2    6   15   16                                             
CONECT    6    5   11   19   20                                             
CONECT    7    4   11   17   18                                             
CONECT    8    3   21   22   23                                             
CONECT    9    3   24   25   26                                             
CONECT   10    3   27   28   29                                             
CONECT   11    1    6    7                                                  
CONECT   12    2                                                            
CONECT   13    4                                                            
CONECT   14    4                                                            
CONECT   15    5                                                            
CONECT   16    5                                                            
CONECT   17    7                                                            
CONECT   18    7                                                            
CONECT   19    6                                                            
CONECT   20    6                                                            
CONECT   21    8                                                            
CONECT   22    8                                                            
CONECT   23    8                                                            
CONECT   24    9                                                            
CONECT   25    9                                                            
CONECT   26    9                                                            
CONECT   27   10                                                            
CONECT   28   10                                                            
CONECT   29   10                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   58    0
END

COMPND    HMDB0059869
HETATM    1  C1  UNL     1      -1.661   1.252  -1.135  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.342   0.084  -0.225  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.723  -1.177  -0.929  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.148   0.297   1.034  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.111   0.160   0.131  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.559  -0.954   1.039  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.960  -0.626   1.538  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.834  -0.099   0.491  1.00  0.00           C  
HETATM    9  O1  UNL     1       4.026  -0.398   0.493  1.00  0.00           O  
HETATM   10  C9  UNL     1       2.334   0.798  -0.591  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.022   0.164  -1.069  1.00  0.00           C  
HETATM   12  H1  UNL     1      -1.150   2.176  -0.778  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.766   1.396  -1.103  1.00  0.00           H  
HETATM   14  H3  UNL     1      -1.368   1.090  -2.174  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.539  -0.967  -1.673  1.00  0.00           H  
HETATM   16  H5  UNL     1      -0.891  -1.662  -1.466  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.197  -1.856  -0.172  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.161  -0.571   1.702  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.767   1.229   1.518  1.00  0.00           H  
HETATM   20  H9  UNL     1      -3.199   0.507   0.750  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.271   1.116   0.677  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.597  -1.910   0.476  1.00  0.00           H  
HETATM   23  H12 UNL     1      -0.069  -1.034   1.956  1.00  0.00           H  
HETATM   24  H13 UNL     1       1.924   0.099   2.370  1.00  0.00           H  
HETATM   25  H14 UNL     1       2.358  -1.585   1.959  1.00  0.00           H  
HETATM   26  H15 UNL     1       3.048   0.912  -1.404  1.00  0.00           H  
HETATM   27  H16 UNL     1       2.033   1.788  -0.166  1.00  0.00           H  
HETATM   28  H17 UNL     1       1.290  -0.901  -1.309  1.00  0.00           H  
HETATM   29  H18 UNL     1       0.615   0.672  -1.940  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4    5
CONECT    3   15   16   17
CONECT    4   18   19   20
CONECT    5    6   11   21
CONECT    6    7   22   23
CONECT    7    8   24   25
CONECT    8    9    9   10
CONECT   10   11   26   27
CONECT   11   28   29
END

HMDB0059869
     RDKit          3D
p-tert-Butylcyclohexanone
 29 29  0  0  0  0  0  0  0  0999 V2000
   -1.6610    1.2521   -1.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3423    0.0836   -0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7234   -1.1768   -0.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1481    0.2965    1.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1112    0.1605    0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5592   -0.9540    1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9603   -0.6264    1.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8342   -0.0989    0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0256   -0.3982    0.4926 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3345    0.7985   -0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0219    0.1642   -1.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495    2.1764   -0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664    1.3960   -1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3681    1.0898   -2.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5390   -0.9672   -1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8911   -1.6617   -1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1972   -1.8561   -0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1606   -0.5714    1.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7671    1.2285    1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1992    0.5074    0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2706    1.1156    0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5968   -1.9096    0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0693   -1.0335    1.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239    0.0991    2.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3585   -1.5850    1.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0481    0.9118   -1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0330    1.7881   -0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2896   -0.9011   -1.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6149    0.6718   -1.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 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
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₀H₁₈O

Average Molecular Weight

154.2493

Monoisotopic Molecular Weight

154.135765198

IUPAC Name

4-tert-butylcyclohexan-1-one

Traditional Name

4-tert-butylcyclohexan-1-one

CAS Registry Number

Not Available

SMILES

[H]C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])C([H])([H])C([H])([H])C(=O)C([H])([H])C1([H])[H]

InChI Identifier

InChI=1S/C10H18O/c1-10(2,3)8-4-6-9(11)7-5-8/h8H,4-7H2,1-3H3

InChI Key

YKFKEYKJGVSEIX-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.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Cyclic ketones

Alternative Parents

Substituents

Cyclic ketone
Organic oxide
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0059869)

Source

Exogenous

Exogenous (HMDB: HMDB0059869)

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
Water Solubility	0.34 g/L	ALOGPS
logP	3.14	ALOGPS
logP	2.81	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Basic)	-7.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	46.42 m³·mol⁻¹	ChemAxon
Polarizability	18.7 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	135.388	31661259
DarkChem	[M-H]-	131.225	31661259
DeepCCS	[M+H]+	155.513	30932474
DeepCCS	[M-H]-	153.618	30932474
DeepCCS	[M-2H]-	187.397	30932474
DeepCCS	[M+Na]+	161.413	30932474
AllCCS	[M+H]+	135.3	32859911
AllCCS	[M+H-H2O]+	131.3	32859911
AllCCS	[M+NH4]+	139.0	32859911
AllCCS	[M+Na]+	140.0	32859911
AllCCS	[M-H]-	138.7	32859911
AllCCS	[M+Na-2H]-	140.3	32859911
AllCCS	[M+HCOO]-	142.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
p-tert-Butylcyclohexanone	[H]C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])C([H])([H])C([H])([H])C(=O)C([H])([H])C1([H])[H]	1874.1	Standard polar	33892256
p-tert-Butylcyclohexanone	[H]C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])C([H])([H])C([H])([H])C(=O)C([H])([H])C1([H])[H]	1291.3	Standard non polar	33892256
p-tert-Butylcyclohexanone	[H]C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])C([H])([H])C([H])([H])C(=O)C([H])([H])C1([H])[H]	1253.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
p-tert-Butylcyclohexanone,1TMS,isomer #1	CC(C)(C)C1CC=C(O[Si](C)(C)C)CC1	1339.4	Semi standard non polar	33892256
p-tert-Butylcyclohexanone,1TMS,isomer #1	CC(C)(C)C1CC=C(O[Si](C)(C)C)CC1	1315.7	Standard non polar	33892256
p-tert-Butylcyclohexanone,1TMS,isomer #1	CC(C)(C)C1CC=C(O[Si](C)(C)C)CC1	1505.2	Standard polar	33892256
p-tert-Butylcyclohexanone,1TBDMS,isomer #1	CC(C)(C)C1CC=C(O[Si](C)(C)C(C)(C)C)CC1	1560.9	Semi standard non polar	33892256
p-tert-Butylcyclohexanone,1TBDMS,isomer #1	CC(C)(C)C1CC=C(O[Si](C)(C)C(C)(C)C)CC1	1491.0	Standard non polar	33892256
p-tert-Butylcyclohexanone,1TBDMS,isomer #1	CC(C)(C)C1CC=C(O[Si](C)(C)C(C)(C)C)CC1	1648.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - p-tert-Butylcyclohexanone EI-B (Non-derivatized)	splash10-0a4l-9000000000-c3620720df14df5e00ad	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - p-tert-Butylcyclohexanone EI-B (Non-derivatized)	splash10-0a4l-9000000000-c3620720df14df5e00ad	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-tert-Butylcyclohexanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4j-9100000000-0b9e219b3757405f8324	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-tert-Butylcyclohexanone 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 - p-tert-Butylcyclohexanone 10V, Positive-QTOF	splash10-0a4i-1900000000-11d359c4ed9e9374721d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-tert-Butylcyclohexanone 20V, Positive-QTOF	splash10-0a4j-7900000000-a11a0fd7cbb516853c41	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-tert-Butylcyclohexanone 40V, Positive-QTOF	splash10-05o1-9200000000-a973718bb66bb43c8819	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-tert-Butylcyclohexanone 10V, Negative-QTOF	splash10-0udi-0900000000-e5d8505c45dd490422e6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-tert-Butylcyclohexanone 20V, Negative-QTOF	splash10-0udi-0900000000-ce74892aa598fa217101	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-tert-Butylcyclohexanone 40V, Negative-QTOF	splash10-0fdx-9800000000-05a08abe54daba7cdc4c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-tert-Butylcyclohexanone 10V, Positive-QTOF	splash10-0a4i-9500000000-7c888c29d17632d7eaa7	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-tert-Butylcyclohexanone 20V, Positive-QTOF	splash10-0a4i-9100000000-5d6cc765b101938e7f69	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-tert-Butylcyclohexanone 40V, Positive-QTOF	splash10-0a4l-9000000000-bb4777596721de6d7144	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-tert-Butylcyclohexanone 10V, Negative-QTOF	splash10-0udi-0900000000-d2363ae8d4dbdcccda80	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-tert-Butylcyclohexanone 20V, Negative-QTOF	splash10-0udi-0900000000-d2363ae8d4dbdcccda80	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-tert-Butylcyclohexanone 40V, Negative-QTOF	splash10-0udr-6900000000-63f25a3b42f21aa9500d	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7392

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

Not Available

Showing metabocard for p-tert-Butylcyclohexanone (HMDB0059869)

MOL for HMDB0059869 (p-tert-Butylcyclohexanone)

3D MOL for HMDB0059869 (p-tert-Butylcyclohexanone)

3D SDF for HMDB0059869 (p-tert-Butylcyclohexanone)

3D-SDF for HMDB0059869 (p-tert-Butylcyclohexanone)

PDB for HMDB0059869 (p-tert-Butylcyclohexanone)

3D PDB for HMDB0059869 (p-tert-Butylcyclohexanone)

SMILES for HMDB0059869 (p-tert-Butylcyclohexanone)

INCHI for HMDB0059869 (p-tert-Butylcyclohexanone)

Structure for HMDB0059869 (p-tert-Butylcyclohexanone)

3D Structure for HMDB0059869 (p-tert-Butylcyclohexanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra