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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:05:35 UTC

Update Date

2022-03-07 02:54:44 UTC

HMDB ID

HMDB0036026

Secondary Accession Numbers

HMDB36026

Metabolite Identification

Common Name

Octahydro-6-isopropyl-2(1H)-naphthalenone

Description

Octahydro-6-isopropyl-2(1H)-naphthalenone 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. Octahydro-6-isopropyl-2(1H)-naphthalenone is a gardenia, grapefruit, and green tasting compound. Based on a literature review very few articles have been published on Octahydro-6-isopropyl-2(1H)-naphthalenone.

Structure

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

HMDB0036026
     RDKit          3D
Octahydro-6-isopropyl-2(1H)-naphthalenone
 36 37  0  0  0  0  0  0  0  0999 V2000
   -2.9019    0.2663   -1.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7560   -0.3418   -0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4429    0.5915    0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3111   -0.5801    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972   -1.5078   -0.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7471   -1.8016   -0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838   -0.7678    0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9041   -0.6690   -0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6772    0.1348    0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7089   -0.3128    1.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1123    1.4473    0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6251    1.3732    1.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9111    0.5922    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5595    0.6770    0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851   -0.4665   -2.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9704    0.5391   -1.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3283    1.2034   -1.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3150   -1.2997   -0.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8276    0.7657    1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6038    1.6054    0.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4587    0.2360    0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3580   -1.1368    1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8336   -1.1315   -1.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2558   -2.4738   -0.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349   -1.9835   -1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547   -2.7804   -0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6381   -1.0847    1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280   -0.0810   -1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3595   -1.6575   -0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5843    1.6941    1.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3542    2.2046    0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714    0.7603    2.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2246    2.3779    1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044    1.0971   -0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9594    1.4976   -0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7597    1.0126    1.4262 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  4  1  0
 13  7  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
M  END


  Mrv0541 05061308512D          

 14 15  0  0  0  0            999 V2000
   -2.1434    1.2375    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    2.0625    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    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
    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    1.2375    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  4  1  0  0  0  0
 12  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13  6  1  0  0  0  0
 13  8  1  0  0  0  0
 14 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036026

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1CCC2CC(=O)CCC2C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H22O/c1-9(2)10-3-4-12-8-13(14)6-5-11(12)7-10/h9-12H,3-8H2,1-2H3

> <INCHI_KEY>
HEKJOMVJRYMUDB-UHFFFAOYSA-N

> <FORMULA>
C13H22O

> <MOLECULAR_WEIGHT>
194.3132

> <EXACT_MASS>
194.167065326

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.079237579036562

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(propan-2-yl)-decahydronaphthalen-2-one

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
3.5062507423333336

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.352441445759704

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
58.442600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-isopropyl-octahydro-1H-naphthalen-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0036026
     RDKit          3D
Octahydro-6-isopropyl-2(1H)-naphthalenone
 36 37  0  0  0  0  0  0  0  0999 V2000
   -2.9019    0.2663   -1.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7560   -0.3418   -0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4429    0.5915    0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3111   -0.5801    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972   -1.5078   -0.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7471   -1.8016   -0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838   -0.7678    0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9041   -0.6690   -0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6772    0.1348    0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7089   -0.3128    1.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1123    1.4473    0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6251    1.3732    1.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9111    0.5922    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5595    0.6770    0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851   -0.4665   -2.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9704    0.5391   -1.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3283    1.2034   -1.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3150   -1.2997   -0.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8276    0.7657    1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6038    1.6054    0.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4587    0.2360    0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3580   -1.1368    1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8336   -1.1315   -1.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2558   -2.4738   -0.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349   -1.9835   -1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547   -2.7804   -0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6381   -1.0847    1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280   -0.0810   -1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3595   -1.6575   -0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5843    1.6941    1.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3542    2.2046    0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714    0.7603    2.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2246    2.3779    1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044    1.0971   -0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9594    1.4976   -0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7597    1.0126    1.4262 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  4  1  0
 13  7  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
M  END

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      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   0.000   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       0.000   4.620   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       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   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   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3    4   10                                                       
CONECT    4    3   12                                                       
CONECT    5    6   11                                                       
CONECT    6    5   13                                                       
CONECT    7   10   11                                                       
CONECT    8   12   13                                                       
CONECT    9    1    2   10                                                  
CONECT   10    3    7    9                                                  
CONECT   11    5    7   12                                                  
CONECT   12    4    8   11                                                  
CONECT   13    6    8   14                                                  
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

COMPND    HMDB0036026
HETATM    1  C1  UNL     1      -2.902   0.266  -1.629  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.756  -0.342  -0.268  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.443   0.592   0.721  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.311  -0.580   0.122  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.697  -1.508  -0.869  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.747  -1.802  -0.624  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.484  -0.768   0.126  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.904  -0.669  -0.447  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.677   0.135   0.567  1.00  0.00           C  
HETATM   10  O1  UNL     1       4.709  -0.313   1.002  1.00  0.00           O  
HETATM   11  C10 UNL     1       3.112   1.447   0.975  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.625   1.373   1.230  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.911   0.592   0.126  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.560   0.677   0.367  1.00  0.00           C  
HETATM   15  H1  UNL     1      -2.685  -0.466  -2.445  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.970   0.539  -1.755  1.00  0.00           H  
HETATM   17  H3  UNL     1      -2.328   1.203  -1.750  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.315  -1.300  -0.259  1.00  0.00           H  
HETATM   19  H5  UNL     1      -2.828   0.766   1.620  1.00  0.00           H  
HETATM   20  H6  UNL     1      -3.604   1.605   0.261  1.00  0.00           H  
HETATM   21  H7  UNL     1      -4.459   0.236   0.991  1.00  0.00           H  
HETATM   22  H8  UNL     1      -1.358  -1.137   1.105  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.834  -1.131  -1.905  1.00  0.00           H  
HETATM   24  H10 UNL     1      -1.256  -2.474  -0.820  1.00  0.00           H  
HETATM   25  H11 UNL     1       1.235  -1.984  -1.617  1.00  0.00           H  
HETATM   26  H12 UNL     1       0.855  -2.780  -0.069  1.00  0.00           H  
HETATM   27  H13 UNL     1       1.638  -1.085   1.197  1.00  0.00           H  
HETATM   28  H14 UNL     1       2.928  -0.081  -1.375  1.00  0.00           H  
HETATM   29  H15 UNL     1       3.360  -1.658  -0.586  1.00  0.00           H  
HETATM   30  H16 UNL     1       3.584   1.694   1.962  1.00  0.00           H  
HETATM   31  H17 UNL     1       3.354   2.205   0.211  1.00  0.00           H  
HETATM   32  H18 UNL     1       1.471   0.760   2.160  1.00  0.00           H  
HETATM   33  H19 UNL     1       1.225   2.378   1.352  1.00  0.00           H  
HETATM   34  H20 UNL     1       1.204   1.097  -0.836  1.00  0.00           H  
HETATM   35  H21 UNL     1      -0.959   1.498  -0.267  1.00  0.00           H  
HETATM   36  H22 UNL     1      -0.760   1.013   1.426  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    4   18
CONECT    3   19   20   21
CONECT    4    5   14   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8   13   27
CONECT    8    9   28   29
CONECT    9   10   10   11
CONECT   11   12   30   31
CONECT   12   13   32   33
CONECT   13   14   34
CONECT   14   35   36
END

HMDB0036026
     RDKit          3D
Octahydro-6-isopropyl-2(1H)-naphthalenone
 36 37  0  0  0  0  0  0  0  0999 V2000
   -2.9019    0.2663   -1.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7560   -0.3418   -0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4429    0.5915    0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3111   -0.5801    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972   -1.5078   -0.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7471   -1.8016   -0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838   -0.7678    0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9041   -0.6690   -0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6772    0.1348    0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7089   -0.3128    1.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1123    1.4473    0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6251    1.3732    1.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9111    0.5922    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5595    0.6770    0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851   -0.4665   -2.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9704    0.5391   -1.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3283    1.2034   -1.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3150   -1.2997   -0.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8276    0.7657    1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6038    1.6054    0.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4587    0.2360    0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3580   -1.1368    1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8336   -1.1315   -1.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2558   -2.4738   -0.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349   -1.9835   -1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547   -2.7804   -0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6381   -1.0847    1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280   -0.0810   -1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3595   -1.6575   -0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5843    1.6941    1.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3542    2.2046    0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714    0.7603    2.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2246    2.3779    1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044    1.0971   -0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9594    1.4976   -0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7597    1.0126    1.4262 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  4  1  0
 13  7  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-Isopropyl-2(1H)-octahydronaphthalenone	HMDB
6-Isopropyl-2-decalone	HMDB
6-Isopropyl-3,4,4a,5,6,7,8,8a-octahydro-2(1H)-naphthalenone	HMDB
6-Isopropyldecalone	HMDB
Decatone	HMDB
octahydro-6-(1-Methylethyl)-2(1H)-naphthalenone	HMDB
octahydro-6-(1-Methylethyl)-2(1H)-naphthalenone, 9ci	HMDB

Chemical Formula

C₁₃H₂₂O

Average Molecular Weight

194.3132

Monoisotopic Molecular Weight

194.167065326

IUPAC Name

6-(propan-2-yl)-decahydronaphthalen-2-one

Traditional Name

6-isopropyl-octahydro-1H-naphthalen-2-one

CAS Registry Number

34131-98-1

SMILES

CC(C)C1CCC2CC(=O)CCC2C1

InChI Identifier

InChI=1S/C13H22O/c1-9(2)10-3-4-12-8-13(14)6-5-11(12)7-10/h9-12H,3-8H2,1-2H3

InChI Key

HEKJOMVJRYMUDB-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 homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Source

Endogenous

Endogenous (HMDB: HMDB0036026)

Exogenous

Food

Food (HMDB: HMDB0036026)

Exogenous (HMDB: HMDB0036026)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0036026)

Role

Biological role

Energy source (HMDB: HMDB0036026)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036026)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	273.00 to 274.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	32 mg/L @ 20 °C (exp)	The Good Scents Company Information System
LogP	3.872 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0062 g/L	ALOGPS
logP	3.57	ALOGPS
logP	3.51	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	-7.4	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	58.44 m³·mol⁻¹	ChemAxon
Polarizability	24.08 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	146.372	31661259
DarkChem	[M-H]-	143.467	31661259
DeepCCS	[M+H]+	147.361	30932474
DeepCCS	[M-H]-	144.6	30932474
DeepCCS	[M-2H]-	180.86	30932474
DeepCCS	[M+Na]+	156.447	30932474
AllCCS	[M+H]+	146.9	32859911
AllCCS	[M+H-H2O]+	142.8	32859911
AllCCS	[M+NH4]+	150.6	32859911
AllCCS	[M+Na]+	151.7	32859911
AllCCS	[M-H]-	153.9	32859911
AllCCS	[M+Na-2H]-	154.6	32859911
AllCCS	[M+HCOO]-	155.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	6.68 minutes	32390414
Predicted by Siyang on May 30, 2022	18.1206 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.05 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	25.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2402.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	622.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	221.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	340.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	428.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	767.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	748.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	95.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1463.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	481.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1462.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	421.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	447.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	382.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	500.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	12.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Octahydro-6-isopropyl-2(1H)-naphthalenone	CC(C)C1CCC2CC(=O)CCC2C1	2180.5	Standard polar	33892256
Octahydro-6-isopropyl-2(1H)-naphthalenone	CC(C)C1CCC2CC(=O)CCC2C1	1597.8	Standard non polar	33892256
Octahydro-6-isopropyl-2(1H)-naphthalenone	CC(C)C1CCC2CC(=O)CCC2C1	1605.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Octahydro-6-isopropyl-2(1H)-naphthalenone,1TMS,isomer #1	CC(C)C1CCC2CC(O[Si](C)(C)C)=CCC2C1	1754.2	Semi standard non polar	33892256
Octahydro-6-isopropyl-2(1H)-naphthalenone,1TMS,isomer #1	CC(C)C1CCC2CC(O[Si](C)(C)C)=CCC2C1	1633.9	Standard non polar	33892256
Octahydro-6-isopropyl-2(1H)-naphthalenone,1TMS,isomer #2	CC(C)C1CCC2C=C(O[Si](C)(C)C)CCC2C1	1776.4	Semi standard non polar	33892256
Octahydro-6-isopropyl-2(1H)-naphthalenone,1TMS,isomer #2	CC(C)C1CCC2C=C(O[Si](C)(C)C)CCC2C1	1670.4	Standard non polar	33892256
Octahydro-6-isopropyl-2(1H)-naphthalenone,1TBDMS,isomer #1	CC(C)C1CCC2CC(O[Si](C)(C)C(C)(C)C)=CCC2C1	1985.9	Semi standard non polar	33892256
Octahydro-6-isopropyl-2(1H)-naphthalenone,1TBDMS,isomer #1	CC(C)C1CCC2CC(O[Si](C)(C)C(C)(C)C)=CCC2C1	1817.1	Standard non polar	33892256
Octahydro-6-isopropyl-2(1H)-naphthalenone,1TBDMS,isomer #2	CC(C)C1CCC2C=C(O[Si](C)(C)C(C)(C)C)CCC2C1	2001.4	Semi standard non polar	33892256
Octahydro-6-isopropyl-2(1H)-naphthalenone,1TBDMS,isomer #2	CC(C)C1CCC2C=C(O[Si](C)(C)C(C)(C)C)CCC2C1	1910.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Octahydro-6-isopropyl-2(1H)-naphthalenone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zp3-3900000000-fff50be5b3c2bec416c1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octahydro-6-isopropyl-2(1H)-naphthalenone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octahydro-6-isopropyl-2(1H)-naphthalenone 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 - Octahydro-6-isopropyl-2(1H)-naphthalenone 10V, Positive-QTOF	splash10-0002-0900000000-2bcd7ba47d544e574b22	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octahydro-6-isopropyl-2(1H)-naphthalenone 20V, Positive-QTOF	splash10-0f72-2900000000-829c978f0bdd254448fd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octahydro-6-isopropyl-2(1H)-naphthalenone 40V, Positive-QTOF	splash10-0uxr-8900000000-b11dd2a82d067ef48e30	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octahydro-6-isopropyl-2(1H)-naphthalenone 10V, Negative-QTOF	splash10-0006-0900000000-689ce904bd214f4728b5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octahydro-6-isopropyl-2(1H)-naphthalenone 20V, Negative-QTOF	splash10-0006-0900000000-880f7c4b47a1acefc74c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octahydro-6-isopropyl-2(1H)-naphthalenone 40V, Negative-QTOF	splash10-002f-5900000000-ff2349fa0ead23c4442a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octahydro-6-isopropyl-2(1H)-naphthalenone 10V, Positive-QTOF	splash10-0002-0900000000-7f8f7986e6a2e5861da2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octahydro-6-isopropyl-2(1H)-naphthalenone 20V, Positive-QTOF	splash10-004j-3900000000-3d753a8c9595bb1e093e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octahydro-6-isopropyl-2(1H)-naphthalenone 40V, Positive-QTOF	splash10-054o-9300000000-3d38204c139aedc54674	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octahydro-6-isopropyl-2(1H)-naphthalenone 10V, Negative-QTOF	splash10-0006-0900000000-f4ac9f2710ef63610b81	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octahydro-6-isopropyl-2(1H)-naphthalenone 20V, Negative-QTOF	splash10-0006-0900000000-f4ac9f2710ef63610b81	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octahydro-6-isopropyl-2(1H)-naphthalenone 40V, Negative-QTOF	splash10-0096-0900000000-d2bcfc02640023c416bb	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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

FDB014844

KNApSAcK ID

Not Available

Chemspider ID

105571

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

118134

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1025111

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Octahydro-6-isopropyl-2(1H)-naphthalenone (HMDB0036026)

MOL for HMDB0036026 (Octahydro-6-isopropyl-2(1H)-naphthalenone)

3D MOL for HMDB0036026 (Octahydro-6-isopropyl-2(1H)-naphthalenone)

3D SDF for HMDB0036026 (Octahydro-6-isopropyl-2(1H)-naphthalenone)

3D-SDF for HMDB0036026 (Octahydro-6-isopropyl-2(1H)-naphthalenone)

PDB for HMDB0036026 (Octahydro-6-isopropyl-2(1H)-naphthalenone)

3D PDB for HMDB0036026 (Octahydro-6-isopropyl-2(1H)-naphthalenone)

SMILES for HMDB0036026 (Octahydro-6-isopropyl-2(1H)-naphthalenone)

INCHI for HMDB0036026 (Octahydro-6-isopropyl-2(1H)-naphthalenone)

Structure for HMDB0036026 (Octahydro-6-isopropyl-2(1H)-naphthalenone)

3D Structure for HMDB0036026 (Octahydro-6-isopropyl-2(1H)-naphthalenone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra